Cu23(Sb4S13)2
传统材料 TRAMP-ID: mp-686109 · 空间群: P1 (#1)
基础信息
化学式
Cu23(Sb4S13)2
MP-ID
mp-686109
元素数
3
位点数
171
密度
4.8702
g/cm³
体积
3,344.12
ų
晶胞参数 a
8.9935
Å
晶胞参数 b
8.9927
Å
晶胞参数 c
53.7942
Å
α 角
109.52
°
β 角
109.65
°
γ 角
109.37
°
空间群
P1
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
-0.28337
eV/atom
能量/原子
-11.93270
eV/atom
凸包距离
0.0163
eV/atom
未修正能量
-4.3267
eV/atom
体积/原子
19.56
ų
c/a 比
5.9815
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
Yes
总磁矩
6.2727
μB
磁有序
FM
磁性位点数
33
磁化强度/体积
0.001880
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
S · 0.456
元素家族
N/A
溶质分数
0.544
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.495
家族
S-rich Multi-Component
基质元素
S · 0.456
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-686109
参考引用
The crystal structure and related material properties of Cu23(Sb4S13)2 were obtained from the Materials Project database (MP-ID: mp-686109, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Cu23(Sb4S13)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99351052
_cell_length_b 8.99272405
_cell_length_c 53.79423857
_cell_angle_alpha 109.52004517
_cell_angle_beta 109.64602777
_cell_angle_gamma 109.36870132
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu23(Sb4S13)2
_chemical_formula_sum 'Cu69 Sb24 S78'
_cell_volume 3344.11835151
_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 0.99991131 0.78104676 0.96350594 1.0
Cu Cu1 1 0.21903860 0.00005099 0.86985385 1.0
Cu Cu2 1 0.25002600 0.74998112 0.91665508 1.0
Cu Cu3 1 0.24998580 0.50001504 0.95832637 1.0
Cu Cu4 1 0.21906556 0.21909283 0.83335611 1.0
Cu Cu5 1 0.21896597 -0.00001593 0.70315852 1.0
Cu Cu6 1 0.50000568 0.75010833 0.87501658 1.0
Cu Cu7 1 0.25005651 0.74996482 0.74999213 1.0
Cu Cu8 1 0.50007957 0.25004361 0.95833361 1.0
Cu Cu9 1 0.25012481 0.50014870 0.79167255 1.0
Cu Cu10 1 0.21903609 0.21899507 0.66667741 1.0
Cu Cu11 1 0.99909764 0.77872339 0.46347174 1.0
Cu Cu12 1 0.21868587 0.99983100 0.53644079 1.0
Cu Cu13 1 0.74997522 0.24993998 0.91665294 1.0
Cu Cu14 1 0.49996130 0.74997726 0.70832889 1.0
Cu Cu15 1 0.25007682 0.75009999 0.58331959 1.0
Cu Cu16 1 0.75009454 0.50002523 0.87501460 1.0
Cu Cu17 1 0.25009378 0.50010679 0.62500239 1.0
Cu Cu18 1 0.50006507 0.25005001 0.79166596 1.0
Cu Cu19 1 0.78109707 0.78110995 0.83333816 1.0
Cu Cu20 1 0.78109618 0.00000219 0.79684448 1.0
Cu Cu21 1 0.78101873 0.00000664 0.96352580 1.0
Cu Cu22 1 0.21885567 0.99988153 0.36981848 1.0
Cu Cu23 1 0.00001798 0.78114009 0.79684756 1.0
Cu Cu24 1 0.99915055 0.77881256 0.29681967 1.0
Cu Cu25 1 0.21889894 0.21805623 0.49964416 1.0
Cu Cu26 1 0.75000077 0.25001317 0.74999869 1.0
Cu Cu27 1 0.50013466 0.75003322 0.54136863 1.0
Cu Cu28 1 0.24969254 0.74812623 0.41663423 1.0
Cu Cu29 1 0.49998235 0.25000253 0.62499668 1.0
Cu Cu30 1 0.75002998 0.50008152 0.70833594 1.0
Cu Cu31 1 0.00006576 0.21903897 0.86985267 1.0
Cu Cu32 1 0.78103541 0.78107281 0.66666017 1.0
Cu Cu33 1 0.99998224 0.78103686 0.63017457 1.0
Cu Cu34 1 0.21900886 0.21814206 0.33298872 1.0
Cu Cu35 1 0.21878974 0.99981034 0.20313497 1.0
Cu Cu36 1 0.99901342 0.77889721 0.13012674 1.0
Cu Cu37 1 0.75004766 0.24989838 0.58330181 1.0
Cu Cu38 1 0.50029732 0.75002136 0.37473171 1.0
Cu Cu39 1 0.74976316 0.49977317 0.54161810 1.0
Cu Cu40 1 0.24968168 0.74808850 0.24995700 1.0
Cu Cu41 1 0.49843893 0.24994495 0.45837421 1.0
Cu Cu42 1 0.78103643 0.00003891 0.63015905 1.0
Cu Cu43 1 -0.00002786 0.21893404 0.70316227 1.0
Cu Cu44 1 0.77972158 0.78178213 0.50013335 1.0
Cu Cu45 1 0.21889478 0.21804652 0.16629126 1.0
Cu Cu46 1 0.21915137 0.00025325 0.03654959 1.0
Cu Cu47 1 0.50016570 0.74996130 0.20804246 1.0
Cu Cu48 1 0.75157876 0.25177465 0.41691376 1.0
Cu Cu49 1 0.49842050 0.25008385 0.29170382 1.0
Cu Cu50 1 0.24968538 0.74804745 0.08333889 1.0
Cu Cu51 1 0.74996177 0.49991201 0.37500240 1.0
Cu Cu52 1 0.78095246 0.99984837 0.46348671 1.0
Cu Cu53 1 0.77977031 0.78180437 0.33347347 1.0
Cu Cu54 1 0.78105379 0.99998018 0.29684565 1.0
Cu Cu55 1 0.00005781 0.21894905 0.53646378 1.0
Cu Cu56 1 0.21913664 0.21905040 0.00000320 1.0
Cu Cu57 1 0.50006642 0.74994579 0.04170168 1.0
Cu Cu58 1 0.75155999 0.25184705 0.25025946 1.0
Cu Cu59 1 0.74995250 0.49989174 0.20831875 1.0
Cu Cu60 1 0.49828456 0.25000477 0.12504853 1.0
Cu Cu61 1 0.00208713 0.22116435 0.37006121 1.0
Cu Cu62 1 0.78104498 0.99979092 0.13015781 1.0
Cu Cu63 1 0.77970109 0.78185105 0.16680466 1.0
Cu Cu64 1 0.75178262 0.25219761 0.08368555 1.0
Cu Cu65 1 0.75035331 0.50022282 0.04173530 1.0
Cu Cu66 1 0.00203141 0.22108286 0.20337529 1.0
Cu Cu67 1 0.78119100 0.78122778 0.00002290 1.0
Cu Cu68 1 0.00210772 0.22106613 0.03675557 1.0
Sb Sb69 1 0.99985611 0.99987071 0.74330038 1.0
Sb Sb70 1 0.99984229 0.99985963 0.90991255 1.0
Sb Sb71 1 0.45962893 0.99989924 0.83332441 1.0
Sb Sb72 1 0.54040131 0.54037241 0.92341546 1.0
Sb Sb73 1 0.99987289 0.45983323 0.66667301 1.0
Sb Sb74 1 0.45988609 0.99989671 0.66666983 1.0
Sb Sb75 1 0.99967702 0.99985914 0.57656200 1.0
Sb Sb76 1 0.54016162 0.54014364 0.75670642 1.0
Sb Sb77 1 0.99982142 0.46020431 0.49914767 1.0
Sb Sb78 1 0.45999548 0.99453655 0.49998735 1.0
Sb Sb79 1 0.00504402 0.00510502 0.24411412 1.0
Sb Sb80 1 0.99996279 0.45970935 0.83333220 1.0
Sb Sb81 1 0.00504600 0.00505507 0.41080310 1.0
Sb Sb82 1 0.00000315 0.45979808 0.33250178 1.0
Sb Sb83 1 0.54018799 0.54019981 0.59002436 1.0
Sb Sb84 1 0.45970063 0.99471227 0.33331453 1.0
Sb Sb85 1 0.00511567 0.00514734 0.07748798 1.0
Sb Sb86 1 0.00000572 0.45973794 0.16583246 1.0
Sb Sb87 1 0.53486998 0.53997951 0.42337027 1.0
Sb Sb88 1 0.45965083 0.99467013 0.16666952 1.0
Sb Sb89 1 0.00007018 0.45920700 0.00002745 1.0
Sb Sb90 1 0.53505643 0.54016791 0.25674259 1.0
Sb Sb91 1 0.53519410 0.54034838 0.09008893 1.0
Sb Sb92 1 0.45936067 0.00008515 0.00000908 1.0
S S93 1 0.00017093 0.74965916 0.92014380 1.0
S S94 1 0.00015881 0.52088175 0.95826256 1.0
S S95 1 0.25058416 0.25047078 0.96190050 1.0
S S96 1 0.00013878 0.52116674 0.79166392 1.0
S S97 1 0.00017999 0.75002805 0.75353533 1.0
S S98 1 0.25043721 0.77123600 0.87505640 1.0
S S99 1 0.22871939 0.47933938 0.91320901 1.0
S S100 1 0.47926936 0.22879211 0.91320707 1.0
S S101 1 0.25023771 0.25029501 0.79523473 1.0
S S102 1 0.47903841 0.47905729 0.87142084 1.0
S S103 1 0.00005441 0.52113173 0.62500411 1.0
S S104 1 0.25029290 0.77131719 0.70839528 1.0
S S105 1 0.22884054 0.47923138 0.74653152 1.0
S S106 1 0.52103561 0.00005141 0.79164935 1.0
S S107 1 0.52089184 0.74960349 0.83334115 1.0
S S108 1 0.52079592 0.00007934 0.95825549 1.0
S S109 1 0.99991304 0.00017595 0.50007136 1.0
S S110 1 0.47894506 0.47893784 0.70480320 1.0
S S111 1 0.47910092 0.22882974 0.74651591 1.0
S S112 1 0.25016161 0.25020247 0.62859132 1.0
S S113 1 0.25040608 0.77149081 0.54181426 1.0
S S114 1 0.22881159 0.47904950 0.57983331 1.0
S S115 1 0.74959104 0.00007295 0.92013211 1.0
S S116 1 0.74961892 0.52090538 0.83333132 1.0
S S117 1 0.52107793 0.74983756 0.66668314 1.0
S S118 1 0.77132687 0.25052758 0.87508206 1.0
S S119 1 0.99989656 0.99985445 0.83333309 1.0
S S120 1 0.47908769 0.22892547 0.57983119 1.0
S S121 1 0.47883661 0.47906032 0.53816844 1.0
S S122 1 0.24852123 0.24802416 0.46157886 1.0
S S123 1 0.99921383 0.74820906 0.25333722 1.0
S S124 1 0.99954164 0.52090725 0.29191223 1.0
S S125 1 0.25064244 0.77184689 0.37511701 1.0
S S126 1 0.74999493 0.00008602 0.75353477 1.0
S S127 1 0.23073950 0.47911198 0.41310043 1.0
S S128 1 0.74990977 0.52114042 0.66667703 1.0
S S129 1 0.52131044 0.00029277 0.45824274 1.0
S S130 1 0.77137937 0.25024158 0.70837011 1.0
S S131 1 0.52120755 0.00007654 0.62501141 1.0
S S132 1 0.52141968 0.75211905 0.50003859 1.0
S S133 1 0.99991311 -0.00006471 0.66667615 1.0
S S134 1 0.24866289 0.24814158 0.29491967 1.0
S S135 1 0.47911678 0.22835574 0.41310947 1.0
S S136 1 0.00015286 0.75015097 0.58688471 1.0
S S137 1 0.47995217 0.47913220 0.37134809 1.0
S S138 1 0.99927356 0.74744711 0.08660493 1.0
S S139 1 0.99931710 0.52058694 0.12514684 1.0
S S140 1 0.25075613 0.77186504 0.20848209 1.0
S S141 1 0.75008228 0.00026458 0.58696049 1.0
S S142 1 0.23060134 0.47926747 0.24646735 1.0
S S143 1 0.74913267 0.52087805 0.50009434 1.0
S S144 1 0.77204468 0.25179723 0.54177476 1.0
S S145 1 0.52144913 0.75203915 0.33341107 1.0
S S146 1 0.47979989 0.47897840 0.20462163 1.0
S S147 1 0.99919601 0.74842663 0.42001790 1.0
S S148 1 0.24919952 0.24836284 0.12825461 1.0
S S149 1 0.99933624 0.52075219 0.45857076 1.0
S S150 1 0.47916189 0.22823151 0.24648430 1.0
S S151 1 0.25046922 0.77146186 0.04168746 1.0
S S152 1 0.74922439 0.99984773 0.42014611 1.0
S S153 1 0.23060658 0.47942502 0.07977661 1.0
S S154 1 0.74911413 0.52099496 0.33346475 1.0
S S155 1 0.52117643 0.00031846 0.29157928 1.0
S S156 1 0.77181145 0.25181355 0.37513976 1.0
S S157 1 0.52126480 0.75171392 0.16672079 1.0
S S158 1 0.99997334 -0.00000376 0.33334640 1.0
S S159 1 0.99981659 0.99955003 0.99990464 1.0
S S160 1 0.47984976 0.47892663 0.03793256 1.0
S S161 1 0.47925900 0.22799163 0.07982058 1.0
S S162 1 0.74913020 0.99975899 0.25348368 1.0
S S163 1 0.74873399 0.52083575 0.16678602 1.0
S S164 1 0.52089375 0.00029256 0.12482046 1.0
S S165 1 0.52064444 0.74943529 0.00001898 1.0
S S166 1 0.77190814 0.25197433 0.20847291 1.0
S S167 1 0.99980950 0.99978463 0.16667677 1.0
S S168 1 0.74861358 0.99961067 0.08667592 1.0
S S169 1 0.74959558 0.52079315 0.00000664 1.0
S S170 1 0.77087745 0.25026176 0.04173630 1.0