Cr2(PS4)3
传统材料 TRAMP-ID: mp-778446 · 空间群: P2_1/c (#14)
基础信息
化学式
Cr2(PS4)3
MP-ID
mp-778446
元素数
3
位点数
68
密度
1.9462
g/cm³
体积
1,985.22
ų
晶胞参数 a
11.6252
Å
晶胞参数 b
9.8235
Å
晶胞参数 c
19.2628
Å
α 角
64.48
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/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
-0.55365
eV/atom
能量/原子
-5.56549
eV/atom
凸包距离
0.1028
eV/atom
未修正能量
-5.2104
eV/atom
体积/原子
29.19
ų
c/a 比
1.6570
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
0.0098
μB
磁有序
AFM
磁性位点数
8
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
S · 0.706
元素家族
N/A
溶质分数
0.294
间隙分数
0.176
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.588
家族
Interstitial Alloy
基质元素
S · 0.706
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-778446
参考引用
The crystal structure and related material properties of Cr2(PS4)3 were obtained from the Materials Project database (MP-ID: mp-778446, 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_Cr2(PS4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62519300
_cell_length_b 9.82345800
_cell_length_c 19.26276614
_cell_angle_alpha 64.48268962
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2(PS4)3
_chemical_formula_sum 'Cr8 P12 S48'
_cell_volume 1985.22098125
_cell_formula_units_Z 4
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
Cr Cr0 1 0.77785600 0.79101400 0.10111400 1.0
Cr Cr1 1 0.26826300 0.21831600 0.21045100 1.0
Cr Cr2 1 0.76826300 0.78168400 0.28954900 1.0
Cr Cr3 1 0.27785600 0.20898600 0.39888600 1.0
Cr Cr4 1 0.72214400 0.79101400 0.60111400 1.0
Cr Cr5 1 0.23173700 0.21831600 0.71045100 1.0
Cr Cr6 1 0.73173700 0.78168400 0.78954900 1.0
Cr Cr7 1 0.22214400 0.20898600 0.89888600 1.0
P P8 1 0.23781600 0.22146400 0.05339800 1.0
P P9 1 0.69099200 0.06397500 0.13588400 1.0
P P10 1 0.86410200 0.51956900 0.25257900 1.0
P P11 1 0.36410200 0.48043100 0.24742100 1.0
P P12 1 0.19099200 0.93602500 0.36411600 1.0
P P13 1 0.73781600 0.77853600 0.44660200 1.0
P P14 1 0.26218400 0.22146400 0.55339800 1.0
P P15 1 0.80900800 0.06397500 0.63588400 1.0
P P16 1 0.63589800 0.51956900 0.75257900 1.0
P P17 1 0.13589800 0.48043100 0.74742100 1.0
P P18 1 0.30900800 0.93602500 0.86411600 1.0
P P19 1 0.76218400 0.77853600 0.94660200 1.0
S S20 1 0.67100000 0.66158700 0.04644000 1.0
S S21 1 0.12643800 0.09944400 0.01957700 1.0
S S22 1 0.62279500 0.95610800 0.07308600 1.0
S S23 1 0.15557400 0.34906900 0.09894900 1.0
S S24 1 0.68629500 0.28143100 0.08968400 1.0
S S25 1 0.94121400 0.64019800 0.14583000 1.0
S S26 1 0.35048700 0.09855300 0.14034100 1.0
S S27 1 0.43007400 0.37215100 0.18403400 1.0
S S28 1 0.85155500 0.94911900 0.16303800 1.0
S S29 1 0.37026900 0.69803300 0.20224400 1.0
S S30 1 0.69986700 0.62572400 0.22717900 1.0
S S31 1 0.61042000 0.94348300 0.24119000 1.0
S S32 1 0.11042000 0.05651700 0.25881000 1.0
S S33 1 0.19986700 0.37427600 0.27282100 1.0
S S34 1 0.87026900 0.30196700 0.29775600 1.0
S S35 1 0.93007400 0.62784900 0.31596600 1.0
S S36 1 0.35155500 0.05088100 0.33696200 1.0
S S37 1 0.44121400 0.35980200 0.35417000 1.0
S S38 1 0.85048700 0.90144700 0.35965900 1.0
S S39 1 0.18629500 0.71856900 0.41031600 1.0
S S40 1 0.65557400 0.65093100 0.40105100 1.0
S S41 1 0.12279500 0.04389200 0.42691400 1.0
S S42 1 0.17100000 0.33841300 0.45356000 1.0
S S43 1 0.62643800 0.90055600 0.48042300 1.0
S S44 1 0.37356200 0.09944400 0.51957700 1.0
S S45 1 0.82900000 0.66158700 0.54644000 1.0
S S46 1 0.87720500 0.95610800 0.57308600 1.0
S S47 1 0.34442600 0.34906900 0.59894900 1.0
S S48 1 0.81370500 0.28143100 0.58968400 1.0
S S49 1 0.14951300 0.09855300 0.64034100 1.0
S S50 1 0.55878600 0.64019800 0.64583000 1.0
S S51 1 0.64844500 0.94911900 0.66303800 1.0
S S52 1 0.06992600 0.37215100 0.68403400 1.0
S S53 1 0.12973100 0.69803300 0.70224400 1.0
S S54 1 0.80013300 0.62572400 0.72717900 1.0
S S55 1 0.88958000 0.94348300 0.74119000 1.0
S S56 1 0.38958000 0.05651700 0.75881000 1.0
S S57 1 0.30013300 0.37427600 0.77282100 1.0
S S58 1 0.62973100 0.30196700 0.79775600 1.0
S S59 1 0.14844500 0.05088100 0.83696200 1.0
S S60 1 0.56992600 0.62784900 0.81596600 1.0
S S61 1 0.64951300 0.90144700 0.85965900 1.0
S S62 1 0.05878600 0.35980200 0.85417000 1.0
S S63 1 0.31370500 0.71856900 0.91031600 1.0
S S64 1 0.84442600 0.65093100 0.90105100 1.0
S S65 1 0.37720500 0.04389200 0.92691400 1.0
S S66 1 0.87356200 0.90055600 0.98042300 1.0
S S67 1 0.32900000 0.33841300 0.95356000 1.0