基础信息
化学式
Zn9(InSb3)2
MP-ID
mp-1202823
元素数
3
位点数
136
密度
6.2142
g/cm³
体积
3,311.07
ų
晶胞参数 a
7.2301
Å
晶胞参数 b
17.4013
Å
晶胞参数 c
26.3176
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_12_12_1
点群
222
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.04547
eV/atom
能量/原子
-16.49197
eV/atom
凸包距离
0.0395
eV/atom
未修正能量
-2.4483
eV/atom
体积/原子
24.35
ų
c/a 比
3.6400
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
Zn · 0.529
元素家族
3d-TM
溶质分数
0.471
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9560
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9486
J/mol·K
Ω 参数
0.4858
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
7.416%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1843
越小混合越稳定
VEC
8.471
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-12.047
kJ/mol 且负值为放热混合
熵归一化
0.8702
固溶体倾向
0
相趋势
IM
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-1202823
参考引用
The crystal structure and related material properties of Zn9(InSb3)2 were obtained from the Materials Project database (MP-ID: mp-1202823, 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_Zn9(InSb3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23005678
_cell_length_b 17.40125122
_cell_length_c 26.31757914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn9(InSb3)2
_chemical_formula_sum 'Zn72 In16 Sb48'
_cell_volume 3311.06817113
_cell_formula_units_Z 8
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
Zn Zn0 1 0.37650381 0.93986041 0.45785376 1.0
Zn Zn1 1 0.12349619 0.06013959 0.95785376 1.0
Zn Zn2 1 0.87650381 0.56013959 0.54214624 1.0
Zn Zn3 1 0.62349619 0.43986041 0.04214624 1.0
Zn Zn4 1 0.89045260 0.05855003 0.20976947 1.0
Zn Zn5 1 0.60954740 0.94144997 0.70976947 1.0
Zn Zn6 1 0.39045260 0.44144997 0.79023053 1.0
Zn Zn7 1 0.10954740 0.55855003 0.29023053 1.0
Zn Zn8 1 0.61584745 0.19443935 0.29029369 1.0
Zn Zn9 1 0.88415255 0.80556065 0.79029369 1.0
Zn Zn10 1 0.11584745 0.30556065 0.70970631 1.0
Zn Zn11 1 0.38415255 0.69443935 0.20970631 1.0
Zn Zn12 1 0.38147805 0.06341998 0.29373698 1.0
Zn Zn13 1 0.11852195 0.93658002 0.79373698 1.0
Zn Zn14 1 0.88147805 0.43658002 0.70626302 1.0
Zn Zn15 1 0.61852195 0.56341998 0.20626302 1.0
Zn Zn16 1 0.60345785 0.05776585 0.54140355 1.0
Zn Zn17 1 0.89654215 0.94223415 0.04140355 1.0
Zn Zn18 1 0.10345785 0.44223415 0.45859645 1.0
Zn Zn19 1 0.39654215 0.55776585 0.95859645 1.0
Zn Zn20 1 0.86692743 0.80777239 0.45816560 1.0
Zn Zn21 1 0.63307257 0.19222761 0.95816560 1.0
Zn Zn22 1 0.36692743 0.69222761 0.54183440 1.0
Zn Zn23 1 0.13307257 0.30777239 0.04183440 1.0
Zn Zn24 1 0.12699750 0.18707138 0.20509701 1.0
Zn Zn25 1 0.37300250 0.81292862 0.70509701 1.0
Zn Zn26 1 0.62699750 0.31292862 0.79490299 1.0
Zn Zn27 1 0.87300250 0.68707138 0.29490299 1.0
Zn Zn28 1 0.61736883 0.31103345 0.45911042 1.0
Zn Zn29 1 0.88263117 0.68896655 0.95911042 1.0
Zn Zn30 1 0.11736883 0.18896655 0.54088958 1.0
Zn Zn31 1 0.38263117 0.81103345 0.04088958 1.0
Zn Zn32 1 0.11448537 0.94139059 0.12747468 1.0
Zn Zn33 1 0.38551463 0.05860941 0.62747468 1.0
Zn Zn34 1 0.61448537 0.55860941 0.87252532 1.0
Zn Zn35 1 0.88551463 0.44139059 0.37252532 1.0
Zn Zn36 1 0.01505693 0.05714042 0.43342074 1.0
Zn Zn37 1 0.48494307 0.94285958 0.93342074 1.0
Zn Zn38 1 0.51505693 0.44285958 0.56657926 1.0
Zn Zn39 1 0.98494307 0.55714042 0.06657926 1.0
Zn Zn40 1 0.51931152 0.69601105 0.43318947 1.0
Zn Zn41 1 0.98068848 0.30398895 0.93318947 1.0
Zn Zn42 1 0.01931152 0.80398895 0.56681053 1.0
Zn Zn43 1 0.48068848 0.19601105 0.06681053 1.0
Zn Zn44 1 0.39462743 0.31536750 0.36957732 1.0
Zn Zn45 1 0.10537257 0.68463250 0.86957732 1.0
Zn Zn46 1 0.89462743 0.18463250 0.63042268 1.0
Zn Zn47 1 0.60537257 0.81536750 0.13042268 1.0
Zn Zn48 1 0.96544916 0.14211582 0.35260616 1.0
Zn Zn49 1 0.53455084 0.85788418 0.85260616 1.0
Zn Zn50 1 0.46544916 0.35788418 0.64739384 1.0
Zn Zn51 1 0.03455084 0.64211582 0.14739384 1.0
Zn Zn52 1 0.93922123 0.20457629 0.44044732 1.0
Zn Zn53 1 0.56077877 0.79542371 0.94044732 1.0
Zn Zn54 1 0.43922123 0.29542371 0.55955268 1.0
Zn Zn55 1 0.06077877 0.70457629 0.05955268 1.0
Zn Zn56 1 0.87522040 0.93135943 0.36863623 1.0
Zn Zn57 1 0.62477960 0.06864057 0.86863623 1.0
Zn Zn58 1 0.37522040 0.56864057 0.63136377 1.0
Zn Zn59 1 0.12477960 0.43135943 0.13136377 1.0
Zn Zn60 1 0.54147469 0.11222923 0.14760237 1.0
Zn Zn61 1 0.95852531 0.88777077 0.64760237 1.0
Zn Zn62 1 0.04147469 0.38777077 0.85239763 1.0
Zn Zn63 1 0.45852531 0.61222923 0.35239763 1.0
Zn Zn64 1 0.94289504 0.95120871 0.56054320 1.0
Zn Zn65 1 0.55710496 0.04879129 0.06054320 1.0
Zn Zn66 1 0.44289504 0.54879129 0.43945680 1.0
Zn Zn67 1 0.05710496 0.45120871 0.93945680 1.0
Zn Zn68 1 0.87059954 0.67834016 0.63171984 1.0
Zn Zn69 1 0.62940046 0.32165984 0.13171984 1.0
Zn Zn70 1 0.37059954 0.82165984 0.36828016 1.0
Zn Zn71 1 0.12940046 0.17834016 0.86828016 1.0
In In72 1 0.52360505 0.88522971 0.25325602 1.0
In In73 1 0.97639495 0.11477029 0.75325602 1.0
In In74 1 0.02360505 0.61477029 0.74674398 1.0
In In75 1 0.47639495 0.38522971 0.24674398 1.0
In In76 1 0.98713966 0.14179499 0.08142795 1.0
In In77 1 0.51286034 0.85820501 0.58142795 1.0
In In78 1 0.48713966 0.35820501 0.91857205 1.0
In In79 1 0.01286034 0.64179499 0.41857205 1.0
In In80 1 0.46614723 0.12134378 0.41762202 1.0
In In81 1 0.03385277 0.87865622 0.91762202 1.0
In In82 1 0.96614723 0.37865622 0.58237798 1.0
In In83 1 0.53385277 0.62134378 0.08237798 1.0
In In84 1 0.98166652 0.36745589 0.24878187 1.0
In In85 1 0.51833348 0.63254411 0.74878187 1.0
In In86 1 0.48166652 0.13254411 0.75121813 1.0
In In87 1 0.01833348 0.86745589 0.25121813 1.0
Sb Sb88 1 0.23752432 0.96613736 0.36234205 1.0
Sb Sb89 1 0.26247568 0.03386264 0.86234205 1.0
Sb Sb90 1 0.73752432 0.53386264 0.63765795 1.0
Sb Sb91 1 0.76247568 0.46613736 0.13765795 1.0
Sb Sb92 1 0.26859549 0.03785247 0.19646372 1.0
Sb Sb93 1 0.23140451 0.96214753 0.69646372 1.0
Sb Sb94 1 0.76859549 0.46214753 0.80353628 1.0
Sb Sb95 1 0.73140451 0.53785247 0.30353628 1.0
Sb Sb96 1 0.74671016 0.95666394 0.47028897 1.0
Sb Sb97 1 0.75328984 0.04333606 0.97028897 1.0
Sb Sb98 1 0.24671016 0.54333606 0.52971103 1.0
Sb Sb99 1 0.25328984 0.45666394 0.02971103 1.0
Sb Sb100 1 0.77113364 0.29196309 0.36169537 1.0
Sb Sb101 1 0.72886636 0.70803691 0.86169537 1.0
Sb Sb102 1 0.27113364 0.20803691 0.63830463 1.0
Sb Sb103 1 0.22886636 0.79196309 0.13830463 1.0
Sb Sb104 1 0.75576088 0.21442211 0.19742138 1.0
Sb Sb105 1 0.74423912 0.78557789 0.69742138 1.0
Sb Sb106 1 0.25576088 0.28557789 0.80257862 1.0
Sb Sb107 1 0.24423912 0.71442211 0.30257862 1.0
Sb Sb108 1 0.23830449 0.79652515 0.47165019 1.0
Sb Sb109 1 0.26169551 0.20347485 0.97165019 1.0
Sb Sb110 1 0.73830449 0.70347485 0.52834981 1.0
Sb Sb111 1 0.76169551 0.29652515 0.02834981 1.0
Sb Sb112 1 0.22289533 0.04132307 0.52857689 1.0
Sb Sb113 1 0.27710467 0.95867693 0.02857689 1.0
Sb Sb114 1 0.72289533 0.45867693 0.47142311 1.0
Sb Sb115 1 0.77710467 0.54132307 0.97142311 1.0
Sb Sb116 1 0.73241181 0.20158378 0.53066693 1.0
Sb Sb117 1 0.76758819 0.79841622 0.03066693 1.0
Sb Sb118 1 0.23241181 0.29841622 0.46933307 1.0
Sb Sb119 1 0.26758819 0.70158378 0.96933307 1.0
Sb Sb120 1 0.73579284 0.96238935 0.13795458 1.0
Sb Sb121 1 0.76420716 0.03761065 0.63795458 1.0
Sb Sb122 1 0.23579284 0.53761065 0.86204542 1.0
Sb Sb123 1 0.26420716 0.46238935 0.36204542 1.0
Sb Sb124 1 0.75299376 0.03936343 0.30279868 1.0
Sb Sb125 1 0.74700624 0.96063657 0.80279868 1.0
Sb Sb126 1 0.25299376 0.46063657 0.69720132 1.0
Sb Sb127 1 0.24700624 0.53936343 0.19720132 1.0
Sb Sb128 1 0.73420826 0.78839509 0.36158284 1.0
Sb Sb129 1 0.76579174 0.21160491 0.86158284 1.0
Sb Sb130 1 0.23420826 0.71160491 0.63841716 1.0
Sb Sb131 1 0.26579174 0.28839509 0.13841716 1.0
Sb Sb132 1 0.23939637 0.21425426 0.30285918 1.0
Sb Sb133 1 0.26060363 0.78574574 0.80285918 1.0
Sb Sb134 1 0.73939637 0.28574574 0.69714082 1.0
Sb Sb135 1 0.76060363 0.71425426 0.19714082 1.0