Sm5(Mo3Se4)12
传统材料 TRAMP-ID: mp-685296 · 空间群: P-1 (#2)
基础信息
化学式
Sm5(Mo3Se4)12
MP-ID
mp-685296
元素数
3
位点数
178
密度
7.0402
g/cm³
体积
3,771.81
ų
晶胞参数 a
6.8068
Å
晶胞参数 b
81.5674
Å
晶胞参数 c
9.7033
Å
α 角
44.45
°
β 角
88.56
°
γ 角
88.95
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.77320
eV/atom
能量/原子
-20.70815
eV/atom
凸包距离
0.0474
eV/atom
未修正能量
-7.2148
eV/atom
体积/原子
21.19
ų
c/a 比
1.4255
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.9707
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000260
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Se · 0.539
元素家族
N/A
溶质分数
0.461
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.541
家族
Se-rich Multi-Component
基质元素
Se · 0.539
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685296
参考引用
The crystal structure and related material properties of Sm5(Mo3Se4)12 were obtained from the Materials Project database (MP-ID: mp-685296, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Sm5(Mo3Se4)12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80680360
_cell_length_b 81.56737828
_cell_length_c 9.70325193
_cell_angle_alpha 44.45443178
_cell_angle_beta 88.56073263
_cell_angle_gamma 88.94602682
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5(Mo3Se4)12
_chemical_formula_sum 'Sm10 Mo72 Se96'
_cell_volume 3771.81111280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000005 0.08333303 0.00000403 1.0
Sm Sm1 1 0.99986404 0.24982100 0.00127845 1.0
Sm Sm2 1 0.99972215 0.33330667 0.00021551 1.0
Sm Sm3 1 0.00006405 0.41668150 0.99989010 1.0
Sm Sm4 1 -0.00000147 0.50000078 0.99998847 1.0
Sm Sm5 1 0.00001526 0.58333900 -0.00003893 1.0
Sm Sm6 1 0.99998872 0.66666078 0.00003528 1.0
Sm Sm7 1 0.99991791 0.74997788 0.00016023 1.0
Sm Sm8 1 0.00030357 0.83336645 0.99973681 1.0
Sm Sm9 1 0.00012509 0.91684537 0.99872292 1.0
Mo Mo10 1 0.23279938 0.07206011 0.55949391 1.0
Mo Mo11 1 0.23465923 0.15542385 0.55706587 1.0
Mo Mo12 1 0.23288568 0.23848355 0.55997633 1.0
Mo Mo13 1 0.23392609 0.32188008 0.55995745 1.0
Mo Mo14 1 0.23449176 0.40528358 0.55985180 1.0
Mo Mo15 1 0.23435373 0.48859602 0.55997441 1.0
Mo Mo16 1 0.23429738 0.57192665 0.56001285 1.0
Mo Mo17 1 0.23421412 0.65527688 0.55984790 1.0
Mo Mo18 1 0.23494632 0.73863021 0.55976277 1.0
Mo Mo19 1 0.23410698 0.82190902 0.56005490 1.0
Mo Mo20 1 0.42408801 0.02684070 0.23332338 1.0
Mo Mo21 1 0.23336022 0.90544275 0.55984873 1.0
Mo Mo22 1 0.42266186 0.11043538 0.23573329 1.0
Mo Mo23 1 0.44450797 0.01568083 0.57782766 1.0
Mo Mo24 1 0.23455880 0.98880916 0.55683837 1.0
Mo Mo25 1 0.42433714 0.19349326 0.23331500 1.0
Mo Mo26 1 0.43927238 0.09920862 0.57520655 1.0
Mo Mo27 1 0.42370436 0.27709426 0.23467736 1.0
Mo Mo28 1 0.44433572 0.18228857 0.57828747 1.0
Mo Mo29 1 0.42341348 0.36041154 0.23482616 1.0
Mo Mo30 1 0.44045595 0.26576687 0.57698238 1.0
Mo Mo31 1 0.42329166 0.44375302 0.23478563 1.0
Mo Mo32 1 0.44054908 0.34902780 0.57662579 1.0
Mo Mo33 1 0.42327776 0.52710293 0.23479626 1.0
Mo Mo34 1 0.44013918 0.43238784 0.57701358 1.0
Mo Mo35 1 0.42330453 0.61044462 0.23467207 1.0
Mo Mo36 1 0.44012007 0.51572487 0.57681566 1.0
Mo Mo37 1 0.42332427 0.69376551 0.23474180 1.0
Mo Mo38 1 0.56069406 0.06745058 0.42482279 1.0
Mo Mo39 1 0.44009907 0.59906574 0.57681443 1.0
Mo Mo40 1 0.42320686 0.77706770 0.23527727 1.0
Mo Mo41 1 0.55546616 0.15098535 0.42226916 1.0
Mo Mo42 1 0.44020208 0.68241837 0.57678306 1.0
Mo Mo43 1 0.57727668 0.05623333 0.76426290 1.0
Mo Mo44 1 0.42333594 0.86042496 0.23485957 1.0
Mo Mo45 1 0.56166537 0.23408808 0.42490722 1.0
Mo Mo46 1 0.44020013 0.76572343 0.57673504 1.0
Mo Mo47 1 0.57585692 0.13983224 0.76654391 1.0
Mo Mo48 1 0.42219433 0.94388654 0.23488198 1.0
Mo Mo49 1 0.55970368 0.31763013 0.42356529 1.0
Mo Mo50 1 0.44020055 0.84902479 0.57654733 1.0
Mo Mo51 1 0.57785207 0.22278065 0.76541087 1.0
Mo Mo52 1 0.55983575 0.40091737 0.42322390 1.0
Mo Mo53 1 0.43832083 0.93255868 0.57494320 1.0
Mo Mo54 1 0.57660544 0.30623349 0.76517760 1.0
Mo Mo55 1 0.55984459 0.48427139 0.42319228 1.0
Mo Mo56 1 0.57680433 0.38956123 0.76517412 1.0
Mo Mo57 1 0.55987492 0.56759613 0.42321804 1.0
Mo Mo58 1 0.57667169 0.47290517 0.76518518 1.0
Mo Mo59 1 0.55998685 0.65093489 0.42308538 1.0
Mo Mo60 1 0.57667612 0.55622278 0.76529122 1.0
Mo Mo61 1 0.55981263 0.73430729 0.42300238 1.0
Mo Mo62 1 0.57679163 0.63955091 0.76534911 1.0
Mo Mo63 1 0.55941707 0.81763339 0.42339121 1.0
Mo Mo64 1 0.57665535 0.72294380 0.76480985 1.0
Mo Mo65 1 0.55949750 0.90091666 0.42291595 1.0
Mo Mo66 1 0.57661872 0.80626649 0.76504530 1.0
Mo Mo67 1 0.76545868 0.01123726 0.44297158 1.0
Mo Mo68 1 0.55565717 0.98437224 0.42173334 1.0
Mo Mo69 1 0.57622164 0.88959050 0.76525194 1.0
Mo Mo70 1 0.76722722 0.09460372 0.44055325 1.0
Mo Mo71 1 0.57565158 0.97316375 0.76671839 1.0
Mo Mo72 1 0.76540848 0.17784888 0.44322779 1.0
Mo Mo73 1 0.76666319 0.26123919 0.44006624 1.0
Mo Mo74 1 0.76601226 0.34474713 0.44003239 1.0
Mo Mo75 1 0.76552716 0.42805185 0.44012037 1.0
Mo Mo76 1 0.76569199 0.51139810 0.44009026 1.0
Mo Mo77 1 0.76575545 0.59473432 0.44002455 1.0
Mo Mo78 1 0.76563061 0.67808055 0.43993663 1.0
Mo Mo79 1 0.76498146 0.76137375 0.44021190 1.0
Mo Mo80 1 0.76608019 0.84476961 0.44011847 1.0
Mo Mo81 1 0.76695862 0.92820811 0.44001645 1.0
Se Se82 1 0.12275655 0.03171878 0.37617762 1.0
Se Se83 1 0.12369702 0.11472609 0.37490760 1.0
Se Se84 1 0.12290010 0.19838117 0.37621896 1.0
Se Se85 1 0.12306243 0.28190714 0.37383764 1.0
Se Se86 1 0.12226225 0.36517936 0.37326018 1.0
Se Se87 1 0.12225445 0.44853124 0.37344647 1.0
Se Se88 1 0.23528258 0.00010206 0.23504009 1.0
Se Se89 1 0.12221916 0.53184989 0.37347644 1.0
Se Se90 1 0.24004362 0.08314774 0.24063174 1.0
Se Se91 1 0.12221043 0.61519647 0.37341753 1.0
Se Se92 1 0.23498736 0.16681659 0.23484218 1.0
Se Se93 1 0.12213933 0.69854419 0.37332625 1.0
Se Se94 1 0.24192588 0.06225273 0.87753622 1.0
Se Se95 1 0.23985313 0.24991153 0.24000550 1.0
Se Se96 1 0.12246335 0.78185457 0.37343585 1.0
Se Se97 1 0.24945316 0.14568806 0.87588426 1.0
Se Se98 1 0.23892112 0.33333612 0.23995894 1.0
Se Se99 1 0.12218617 0.86517557 0.37331959 1.0
Se Se100 1 0.24187175 0.22902675 0.87651917 1.0
Se Se101 1 0.23962238 0.41664068 0.23963397 1.0
Se Se102 1 0.12298727 0.94807740 0.37396710 1.0
Se Se103 1 0.24382043 0.31234294 0.87773552 1.0
Se Se104 1 0.23953501 0.49997868 0.23970106 1.0
Se Se105 1 0.24429417 0.39573926 0.87777834 1.0
Se Se106 1 0.23957647 0.58331403 0.23963455 1.0
Se Se107 1 0.24431215 0.47905772 0.87772320 1.0
Se Se108 1 0.23942902 0.66665253 0.23959109 1.0
Se Se109 1 0.24434801 0.56238138 0.87782813 1.0
Se Se110 1 0.37615462 0.03105318 0.75082901 1.0
Se Se111 1 0.23976558 0.74997479 0.23970881 1.0
Se Se112 1 0.24422915 0.64572592 0.87780700 1.0
Se Se113 1 0.37399909 0.11382838 0.75729980 1.0
Se Se114 1 0.23937162 0.83327317 0.24010350 1.0
Se Se115 1 0.24434863 0.72907707 0.87775409 1.0
Se Se116 1 0.37525506 0.19769259 0.75124386 1.0
Se Se117 1 0.23975570 0.91654936 0.24030133 1.0
Se Se118 1 0.24425501 0.81234966 0.87767233 1.0
Se Se119 1 0.37336187 0.28047205 0.75669327 1.0
Se Se120 1 0.24402061 0.89563504 0.87866769 1.0
Se Se121 1 0.37336985 0.36384473 0.75575852 1.0
Se Se122 1 0.24972971 0.97904089 0.87584714 1.0
Se Se123 1 0.37334193 0.44720064 0.75586482 1.0
Se Se124 1 0.37338676 0.53052107 0.75589456 1.0
Se Se125 1 0.37342989 0.61385116 0.75593218 1.0
Se Se126 1 0.37345238 0.69721300 0.75568194 1.0
Se Se127 1 0.37321599 0.78053354 0.75583619 1.0
Se Se128 1 0.37407451 0.86379007 0.75599345 1.0
Se Se129 1 0.37385460 0.94720232 0.75696411 1.0
Se Se130 1 0.62600260 0.05284051 0.24268622 1.0
Se Se131 1 0.62383207 0.13561368 0.24918548 1.0
Se Se132 1 0.62615142 0.21946544 0.24299320 1.0
Se Se133 1 0.62592156 0.30287802 0.24402769 1.0
Se Se134 1 0.62670066 0.38613413 0.24405734 1.0
Se Se135 1 0.62656790 0.46947481 0.24419386 1.0
Se Se136 1 0.62655600 0.55279927 0.24417701 1.0
Se Se137 1 0.75056280 0.02097565 0.12410542 1.0
Se Se138 1 0.62663334 0.63614544 0.24407125 1.0
Se Se139 1 0.75807593 0.10441545 0.12244397 1.0
Se Se140 1 0.62675829 0.71947668 0.24415328 1.0
Se Se141 1 0.75024006 0.18762712 0.12415983 1.0
Se Se142 1 0.75994605 0.08351575 0.75938514 1.0
Se Se143 1 0.62658885 0.80279765 0.24440233 1.0
Se Se144 1 0.75608857 0.27103937 0.12125090 1.0
Se Se145 1 0.76470428 0.16656705 0.76493561 1.0
Se Se146 1 0.62663945 0.88619754 0.24331810 1.0
Se Se147 1 0.75581515 0.35431518 0.12237107 1.0
Se Se148 1 0.76026390 0.25011739 0.75976666 1.0
Se Se149 1 0.62480223 0.96896807 0.24871405 1.0
Se Se150 1 0.75575876 0.43760043 0.12216444 1.0
Se Se151 1 0.76067147 0.33339021 0.75988095 1.0
Se Se152 1 0.75567859 0.52094315 0.12225909 1.0
Se Se153 1 0.76032173 0.41668813 0.76040398 1.0
Se Se154 1 0.75567144 0.60428022 0.12221304 1.0
Se Se155 1 0.76047989 0.50001801 0.76031643 1.0
Se Se156 1 0.75567905 0.68761280 0.12217704 1.0
Se Se157 1 0.87633690 0.05193658 0.62511079 1.0
Se Se158 1 0.76045940 0.58335249 0.76035002 1.0
Se Se159 1 0.75556192 0.77091190 0.12233225 1.0
Se Se160 1 0.87725814 0.13494753 0.62383660 1.0
Se Se161 1 0.76051143 0.66669054 0.76039856 1.0
Se Se162 1 0.75616017 0.85431300 0.12229460 1.0
Se Se163 1 0.87714731 0.21859670 0.62589100 1.0
Se Se164 1 0.76026739 0.75002494 0.76033979 1.0
Se Se165 1 0.75808515 0.93764883 0.12348576 1.0
Se Se166 1 0.87779520 0.30148830 0.62672050 1.0
Se Se167 1 0.76112196 0.83332379 0.76008196 1.0
Se Se168 1 0.87773194 0.38479351 0.62655567 1.0
Se Se169 1 0.76012962 0.91676507 0.75984671 1.0
Se Se170 1 0.87780825 0.46814014 0.62657744 1.0
Se Se171 1 0.76504271 0.99985226 0.76515786 1.0
Se Se172 1 0.87778256 0.55147072 0.62658028 1.0
Se Se173 1 0.87781467 0.63480886 0.62651599 1.0
Se Se174 1 0.87760371 0.71814822 0.62658091 1.0
Se Se175 1 0.87774399 0.80147694 0.62682982 1.0
Se Se176 1 0.87697797 0.88476393 0.62618552 1.0
Se Se177 1 0.87708473 0.96828991 0.62375850 1.0