Cs5Mo21Se23
传统材料 TRAMP-ID: mp-581739 · 空间群: P6_3/m (#176)
基础信息
化学式
Cs5Mo21Se23
MP-ID
mp-581739
元素数
3
位点数
98
密度
5.8387
g/cm³
体积
2,556.99
ų
晶胞参数 a
9.8878
Å
晶胞参数 b
9.8878
Å
晶胞参数 c
30.1994
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.90455
eV/atom
能量/原子
-7.28628
eV/atom
凸包距离
0.0001
eV/atom
未修正能量
-7.0647
eV/atom
体积/原子
26.09
ų
c/a 比
3.0542
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
0.4572
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000180
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 · 0.469
元素家族
N/A
溶质分数
0.531
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.512
家族
Se-rich Multi-Component
基质元素
Se · 0.469
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-581739
参考引用
The crystal structure and related material properties of Cs5Mo21Se23 were obtained from the Materials Project database (MP-ID: mp-581739, 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_Cs5Mo21Se23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88780001
_cell_length_b 9.88780001
_cell_length_c 30.19939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000007
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs5Mo21Se23
_chemical_formula_sum 'Cs10 Mo42 Se46'
_cell_volume 2556.98532814
_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
Cs Cs0 1 0.66666700 0.33333300 0.33283300 1.0
Cs Cs1 1 0.00000000 0.00000000 0.75000000 1.0
Cs Cs2 1 0.66666700 0.33333300 0.16716700 1.0
Cs Cs3 1 0.00000000 0.00000000 0.09348200 1.0
Cs Cs4 1 0.33333300 0.66666700 0.66716700 1.0
Cs Cs5 1 0.00000000 0.00000000 0.90651800 1.0
Cs Cs6 1 0.00000000 0.00000000 0.59348200 1.0
Cs Cs7 1 0.00000000 0.00000000 0.40651800 1.0
Cs Cs8 1 0.00000000 0.00000000 0.25000000 1.0
Cs Cs9 1 0.33333300 0.66666700 0.83283300 1.0
Mo Mo10 1 0.49825200 0.68729800 0.25000000 1.0
Mo Mo11 1 0.16851000 0.64656300 0.17480900 1.0
Mo Mo12 1 0.83149000 0.35343700 0.82519100 1.0
Mo Mo13 1 0.50174800 0.31270200 0.75000000 1.0
Mo Mo14 1 0.64620500 0.47746900 0.97603100 1.0
Mo Mo15 1 0.52194700 0.16851000 0.82519100 1.0
Mo Mo16 1 0.47805300 0.83149000 0.17480900 1.0
Mo Mo17 1 0.50191200 0.31580100 0.89997500 1.0
Mo Mo18 1 0.64656300 0.47805300 0.67480900 1.0
Mo Mo19 1 0.81095500 0.49825200 0.75000000 1.0
Mo Mo20 1 0.35343700 0.52194700 0.32519100 1.0
Mo Mo21 1 0.18904500 0.50174800 0.25000000 1.0
Mo Mo22 1 0.35379500 0.52253100 0.02396900 1.0
Mo Mo23 1 0.68419900 0.18611100 0.89997500 1.0
Mo Mo24 1 0.16873600 0.64620500 0.47603100 1.0
Mo Mo25 1 0.52253100 0.16873600 0.52396900 1.0
Mo Mo26 1 0.18611100 0.50191200 0.10002500 1.0
Mo Mo27 1 0.64656300 0.47805300 0.82519100 1.0
Mo Mo28 1 0.50191200 0.31580100 0.60002500 1.0
Mo Mo29 1 0.31580100 0.81388900 0.10002500 1.0
Mo Mo30 1 0.52194700 0.16851000 0.67480900 1.0
Mo Mo31 1 0.64620500 0.47746900 0.52396900 1.0
Mo Mo32 1 0.68419900 0.18611100 0.60002500 1.0
Mo Mo33 1 0.18611100 0.50191200 0.39997500 1.0
Mo Mo34 1 0.68729800 0.18904500 0.75000000 1.0
Mo Mo35 1 0.83149000 0.35343700 0.67480900 1.0
Mo Mo36 1 0.35343700 0.52194700 0.17480900 1.0
Mo Mo37 1 0.35379500 0.52253100 0.47603100 1.0
Mo Mo38 1 0.47746900 0.83126400 0.02396900 1.0
Mo Mo39 1 0.81388900 0.49808800 0.89997500 1.0
Mo Mo40 1 0.83126400 0.35379500 0.97603100 1.0
Mo Mo41 1 0.49808800 0.68419900 0.39997500 1.0
Mo Mo42 1 0.83126400 0.35379500 0.52396900 1.0
Mo Mo43 1 0.31580100 0.81388900 0.39997500 1.0
Mo Mo44 1 0.81388900 0.49808800 0.60002500 1.0
Mo Mo45 1 0.16851000 0.64656300 0.32519100 1.0
Mo Mo46 1 0.31270200 0.81095500 0.25000000 1.0
Mo Mo47 1 0.49808800 0.68419900 0.10002500 1.0
Mo Mo48 1 0.52253100 0.16873600 0.97603100 1.0
Mo Mo49 1 0.47746900 0.83126400 0.47603100 1.0
Mo Mo50 1 0.47805300 0.83149000 0.32519100 1.0
Mo Mo51 1 0.16873600 0.64620500 0.02396900 1.0
Se Se52 1 0.70340200 0.04662300 0.52914100 1.0
Se Se53 1 0.01208100 0.63081800 0.09915000 1.0
Se Se54 1 0.29659800 0.95337700 0.02914100 1.0
Se Se55 1 0.62353300 0.61759900 0.75000000 1.0
Se Se56 1 0.70842100 0.04830100 0.82476000 1.0
Se Se57 1 0.66666700 0.33333300 0.04315400 1.0
Se Se58 1 0.01208100 0.63081800 0.40085000 1.0
Se Se59 1 0.98791900 0.36918200 0.90085000 1.0
Se Se60 1 0.63081800 0.61873700 0.90085000 1.0
Se Se61 1 0.33333300 0.66666700 0.95684600 1.0
Se Se62 1 0.38240100 0.00593400 0.75000000 1.0
Se Se63 1 0.95169900 0.66012100 0.82476000 1.0
Se Se64 1 0.99406600 0.37646700 0.75000000 1.0
Se Se65 1 0.04662300 0.34322100 0.02914100 1.0
Se Se66 1 0.36918200 0.38126300 0.09915000 1.0
Se Se67 1 0.04830100 0.33987900 0.17524000 1.0
Se Se68 1 0.95169900 0.66012100 0.67524000 1.0
Se Se69 1 0.33333300 0.66666700 0.54315400 1.0
Se Se70 1 0.29157900 0.95169900 0.17524000 1.0
Se Se71 1 0.29157900 0.95169900 0.32476000 1.0
Se Se72 1 0.29659800 0.95337700 0.47085900 1.0
Se Se73 1 0.98791900 0.36918200 0.59915000 1.0
Se Se74 1 0.63081800 0.61873700 0.59915000 1.0
Se Se75 1 0.70340200 0.04662300 0.97085900 1.0
Se Se76 1 0.61873700 0.98791900 0.09915000 1.0
Se Se77 1 0.04830100 0.33987900 0.32476000 1.0
Se Se78 1 0.38126300 0.01208100 0.59915000 1.0
Se Se79 1 0.00593400 0.62353300 0.25000000 1.0
Se Se80 1 0.65677900 0.70340200 0.02914100 1.0
Se Se81 1 0.61873700 0.98791900 0.40085000 1.0
Se Se82 1 0.34322100 0.29659800 0.97085900 1.0
Se Se83 1 0.95337700 0.65677900 0.97085900 1.0
Se Se84 1 0.37646700 0.38240100 0.25000000 1.0
Se Se85 1 0.36918200 0.38126300 0.40085000 1.0
Se Se86 1 0.61759900 0.99406600 0.25000000 1.0
Se Se87 1 0.33987900 0.29157900 0.82476000 1.0
Se Se88 1 0.66012100 0.70842100 0.17524000 1.0
Se Se89 1 0.33987900 0.29157900 0.67524000 1.0
Se Se90 1 0.66012100 0.70842100 0.32476000 1.0
Se Se91 1 0.70842100 0.04830100 0.67524000 1.0
Se Se92 1 0.04662300 0.34322100 0.47085900 1.0
Se Se93 1 0.65677900 0.70340200 0.47085900 1.0
Se Se94 1 0.95337700 0.65677900 0.52914100 1.0
Se Se95 1 0.34322100 0.29659800 0.52914100 1.0
Se Se96 1 0.38126300 0.01208100 0.90085000 1.0
Se Se97 1 0.66666700 0.33333300 0.45684600 1.0