Cu25Se26
传统材料 TRAMP-ID: mp-684923 · 空间群: Pm (#6)
基础信息
化学式
Cu25Se26
MP-ID
mp-684923
元素数
2
位点数
153
密度
5.8106
g/cm³
体积
3,122.07
ų
晶胞参数 a
14.4256
Å
晶胞参数 b
14.4207
Å
晶胞参数 c
17.3417
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.07
°
空间群
Pm
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.18085
eV/atom
能量/原子
-12.79399
eV/atom
凸包距离
0.0014
eV/atom
未修正能量
-3.9113
eV/atom
体积/原子
20.41
ų
c/a 比
1.2022
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
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.510
元素家族
N/A
溶质分数
0.490
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.627
家族
Binary Alloy
基质元素
Se · 0.510
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-684923
参考引用
The crystal structure and related material properties of Cu25Se26 were obtained from the Materials Project database (MP-ID: mp-684923, 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_Cu25Se26
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.42558681
_cell_length_b 14.42071233
_cell_length_c 17.34173474
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.06861507
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu25Se26
_chemical_formula_sum 'Cu75 Se78'
_cell_volume 3122.07032422
_cell_formula_units_Z 3
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
Cu Cu0 1 0.12846722 0.94889983 0.39044881 1.0
Cu Cu1 1 0.12846722 0.94889983 0.10955119 1.0
Cu Cu2 1 0.02541286 0.58974300 0.60655077 1.0
Cu Cu3 1 0.02541286 0.58974300 0.89344923 1.0
Cu Cu4 1 0.25588287 0.89617249 0.89063593 1.0
Cu Cu5 1 0.25588287 0.89617249 0.60936407 1.0
Cu Cu6 1 0.20654257 0.72200192 0.75000000 1.0
Cu Cu7 1 0.20412407 0.71817257 0.38730553 1.0
Cu Cu8 1 0.20412407 0.71817257 0.11269447 1.0
Cu Cu9 1 0.10380330 0.35998561 0.60649117 1.0
Cu Cu10 1 0.10380330 0.35998561 0.89350883 1.0
Cu Cu11 1 0.10028594 0.36004300 0.25000000 1.0
Cu Cu12 1 0.05051434 0.17890057 0.10665222 1.0
Cu Cu13 1 0.05354063 0.17834083 0.75000000 1.0
Cu Cu14 1 0.05051434 0.17890057 0.39334778 1.0
Cu Cu15 1 0.32938608 0.66859667 0.25000000 1.0
Cu Cu16 1 0.33329188 0.66698345 0.89352644 1.0
Cu Cu17 1 0.33329188 0.66698345 0.60647356 1.0
Cu Cu18 1 0.28139196 0.48638018 0.39311870 1.0
Cu Cu19 1 0.28221263 0.48729335 0.75000000 1.0
Cu Cu20 1 0.28139196 0.48638018 0.10688130 1.0
Cu Cu21 1 0.56373009 0.97444261 0.60639312 1.0
Cu Cu22 1 0.56373009 0.97444261 0.89360688 1.0
Cu Cu23 1 0.56198278 0.97533251 0.25000000 1.0
Cu Cu24 1 0.51284932 0.79476721 0.75000000 1.0
Cu Cu25 1 0.51323569 0.79581493 0.10684297 1.0
Cu Cu26 1 0.51323569 0.79581493 0.39315703 1.0
Cu Cu27 1 0.17758793 0.12444267 0.25000000 1.0
Cu Cu28 1 0.17939234 0.12817544 0.60946900 1.0
Cu Cu29 1 0.17939234 0.12817544 0.89053100 1.0
Cu Cu30 1 0.41051529 0.43590258 0.25000000 1.0
Cu Cu31 1 0.41054524 0.43577364 0.60656152 1.0
Cu Cu32 1 0.41054524 0.43577364 0.89343848 1.0
Cu Cu33 1 0.35952943 0.25574132 0.10674042 1.0
Cu Cu34 1 0.35521389 0.25378008 0.75000000 1.0
Cu Cu35 1 0.35952943 0.25574132 0.39325958 1.0
Cu Cu36 1 0.64047493 0.74369336 0.60657170 1.0
Cu Cu37 1 0.64047493 0.74369336 0.89342830 1.0
Cu Cu38 1 0.64174524 0.74370870 0.25000000 1.0
Cu Cu39 1 0.58937864 0.56436549 0.39327283 1.0
Cu Cu40 1 0.58954221 0.56408713 0.75000000 1.0
Cu Cu41 1 0.58937864 0.56436549 0.10672717 1.0
Cu Cu42 1 0.82075123 0.87163551 0.10657048 1.0
Cu Cu43 1 0.82075123 0.87163551 0.39342952 1.0
Cu Cu44 1 0.82315991 0.87046623 0.75000000 1.0
Cu Cu45 1 0.48570584 0.20063719 0.25000000 1.0
Cu Cu46 1 0.48591674 0.20401086 0.89328877 1.0
Cu Cu47 1 0.48591674 0.20401086 0.60671123 1.0
Cu Cu48 1 0.43564432 0.02513560 0.39057524 1.0
Cu Cu49 1 0.43564432 0.02513560 0.10942476 1.0
Cu Cu50 1 0.43264783 0.02338080 0.75000000 1.0
Cu Cu51 1 0.71831472 0.51373903 0.89347806 1.0
Cu Cu52 1 0.72133775 0.51472508 0.25000000 1.0
Cu Cu53 1 0.71831472 0.51373903 0.60652194 1.0
Cu Cu54 1 0.66706395 0.33359341 0.39315605 1.0
Cu Cu55 1 0.66706395 0.33359341 0.10684395 1.0
Cu Cu56 1 0.66683921 0.33385267 0.75000000 1.0
Cu Cu57 1 0.95065693 0.81962473 0.25000000 1.0
Cu Cu58 1 0.94950889 0.82063424 0.60939801 1.0
Cu Cu59 1 0.94950889 0.82063424 0.89060199 1.0
Cu Cu60 1 0.89852414 0.64438867 0.75000000 1.0
Cu Cu61 1 0.89710942 0.64068179 0.39057802 1.0
Cu Cu62 1 0.89710942 0.64068179 0.10942198 1.0
Cu Cu63 1 0.79561463 0.28202905 0.60658947 1.0
Cu Cu64 1 0.79561463 0.28202905 0.89341053 1.0
Cu Cu65 1 0.79883717 0.28476560 0.25000000 1.0
Cu Cu66 1 0.74380355 0.10375322 0.39338440 1.0
Cu Cu67 1 0.74380355 0.10375322 0.10661560 1.0
Cu Cu68 1 0.74328256 0.10235650 0.75000000 1.0
Cu Cu69 1 0.97471552 0.41019775 0.75000000 1.0
Cu Cu70 1 0.97495438 0.41081931 0.10948622 1.0
Cu Cu71 1 0.97495438 0.41081931 0.39051378 1.0
Cu Cu72 1 0.87199985 0.05093330 0.60673374 1.0
Cu Cu73 1 0.87199985 0.05093330 0.89326626 1.0
Cu Cu74 1 0.87166364 0.05126555 0.25000000 1.0
Se Se75 1 0.13162951 0.94656511 0.25000000 1.0
Se Se76 1 0.07623163 0.76914462 0.07078788 1.0
Se Se77 1 0.07623163 0.76914462 0.42921212 1.0
Se Se78 1 0.07684543 0.76925491 0.56893604 1.0
Se Se79 1 0.07684543 0.76925491 0.93106396 1.0
Se Se80 1 0.02587793 0.58973217 0.75000000 1.0
Se Se81 1 0.25140612 0.89973095 0.75000000 1.0
Se Se82 1 0.20304777 0.71896270 0.25000000 1.0
Se Se83 1 0.15409669 0.53978462 0.42888568 1.0
Se Se84 1 0.15409669 0.53978462 0.07111432 1.0
Se Se85 1 0.15370872 0.53877136 0.56855751 1.0
Se Se86 1 0.15370872 0.53877136 0.93144249 1.0
Se Se87 1 0.10244328 0.35814874 0.75000000 1.0
Se Se88 1 0.38412433 0.84638560 0.93128391 1.0
Se Se89 1 0.05186251 0.18026236 0.25000000 1.0
Se Se90 1 0.38412433 0.84638560 0.56871609 1.0
Se Se91 1 0.38330695 0.84537772 0.42909561 1.0
Se Se92 1 0.38330695 0.84537772 0.07090439 1.0
Se Se93 1 0.00064297 0.99978146 0.06929808 1.0
Se Se94 1 0.00031193 0.99971830 0.57028024 1.0
Se Se95 1 0.33266073 0.66680210 0.75000000 1.0
Se Se96 1 0.28291974 0.48801971 0.25000000 1.0
Se Se97 1 0.56325385 0.97446921 0.75000000 1.0
Se Se98 1 0.23089998 0.30700552 0.56994721 1.0
Se Se99 1 0.23089998 0.30700552 0.93005279 1.0
Se Se100 1 0.23095414 0.30702923 0.06976907 1.0
Se Se101 1 0.23095414 0.30702923 0.43023093 1.0
Se Se102 1 0.51313549 0.79457979 0.25000000 1.0
Se Se103 1 0.17720503 0.12089389 0.75000000 1.0
Se Se104 1 0.46118914 0.61517272 0.56974816 1.0
Se Se105 1 0.46118914 0.61517272 0.93025184 1.0
Se Se106 1 0.46131740 0.61558860 0.06990917 1.0
Se Se107 1 0.46131740 0.61558860 0.43009083 1.0
Se Se108 1 0.41000427 0.43508732 0.75000000 1.0
Se Se109 1 0.69226238 0.92359503 0.56971245 1.0
Se Se110 1 0.69226238 0.92359503 0.93028755 1.0
Se Se111 1 0.35870448 0.25609109 0.25000000 1.0
Se Se112 1 0.69330334 0.92398561 0.42991813 1.0
Se Se113 1 0.69330334 0.92398561 0.07008187 1.0
Se Se114 1 0.30614904 0.07539319 0.93006625 1.0
Se Se115 1 0.30614904 0.07539319 0.56993375 1.0
Se Se116 1 0.64163497 0.74387139 0.75000000 1.0
Se Se117 1 0.30751074 0.07603292 0.43032548 1.0
Se Se118 1 0.30751074 0.07603292 0.06967452 1.0
Se Se119 1 0.59072620 0.56389456 0.25000000 1.0
Se Se120 1 0.53886158 0.38436904 0.93004417 1.0
Se Se121 1 0.53886158 0.38436904 0.56995583 1.0
Se Se122 1 0.53876421 0.38462465 0.06964095 1.0
Se Se123 1 0.53876421 0.38462465 0.43035905 1.0
Se Se124 1 0.82172468 0.87170433 0.25000000 1.0
Se Se125 1 0.48734734 0.20553838 0.75000000 1.0
Se Se126 1 0.76982823 0.69364935 0.56988615 1.0
Se Se127 1 0.76982823 0.69364935 0.93011385 1.0
Se Se128 1 0.76935688 0.69178531 0.43030593 1.0
Se Se129 1 0.76935688 0.69178531 0.06969407 1.0
Se Se130 1 0.42814369 0.01932734 0.25000000 1.0
Se Se131 1 0.71878843 0.51357818 0.75000000 1.0
Se Se132 1 0.66558602 0.33219634 0.25000000 1.0
Se Se133 1 0.61534079 0.15446680 0.56977336 1.0
Se Se134 1 0.61534079 0.15446680 0.93022664 1.0
Se Se135 1 0.61436407 0.15367830 0.43019198 1.0
Se Se136 1 0.95607009 0.82550296 0.75000000 1.0
Se Se137 1 0.61436407 0.15367830 0.06980802 1.0
Se Se138 1 0.90138122 0.63988133 0.25000000 1.0
Se Se139 1 0.84656014 0.46167639 0.07040335 1.0
Se Se140 1 0.84656014 0.46167639 0.42959665 1.0
Se Se141 1 0.84596631 0.46144372 0.93079868 1.0
Se Se142 1 0.84596631 0.46144372 0.56920132 1.0
Se Se143 1 0.79482138 0.28223943 0.75000000 1.0
Se Se144 1 0.74320449 0.10298171 0.25000000 1.0
Se Se145 1 0.97718273 0.41803556 0.25000000 1.0
Se Se146 1 0.92361149 0.23192395 0.06998927 1.0
Se Se147 1 0.92361149 0.23192395 0.43001073 1.0
Se Se148 1 0.92402434 0.23072131 0.56967682 1.0
Se Se149 1 0.92402434 0.23072131 0.93032318 1.0
Se Se150 1 0.87148429 0.05100584 0.75000000 1.0
Se Se151 1 0.00064297 0.99978146 0.43070192 1.0
Se Se152 1 0.00031193 0.99971830 0.92971976 1.0