MgPS3

Alexandria ALEX

Alex-ID: agm003730516 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MgPS3

Alex-ID

agm003730516

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

439.75

Å³

晶胞参数 a

6.0795

晶胞参数 b

7.2456

晶胞参数 c

9.9851

α 角

90.00

β 角

88.82

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MgPS3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0886

eV/atom

形成能

-1.0728

eV/atom

校正后总能量

-99.0027

原始总能量

-91.0412

电子结构

间接带隙

2.6615

直接带隙

2.6615

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_333_spg14

分解产物

MgPS3

计算时间

2022-04-16 04:48:07.347482

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003730516).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003730516
data_agm003730516
_cell_length_a     6.07953
_cell_length_b     7.24564
_cell_length_c     9.98511
_cell_angle_alpha  90.00000
_cell_angle_beta   88.82313
_cell_angle_gamma  90.00000
_cell_volume       439.75240
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.88263 0.54529 0.23748 1.00000
  Mg2 Mg 0.61737 0.04529 0.26252 1.00000
  Mg3 Mg 0.11737 0.45471 0.76252 1.00000
  Mg4 Mg 0.38263 0.95471 0.73748 1.00000
  P1 P 0.42635 0.62459 0.05345 1.00000
  P2 P 0.07365 0.12459 0.44655 1.00000
  P3 P 0.57365 0.37541 0.94655 1.00000
  P4 P 0.92635 0.87541 0.55345 1.00000
  S1 S 0.19864 0.71364 0.57853 1.00000
  S2 S 0.30136 0.21364 0.92147 1.00000
  S3 S 0.80136 0.28636 0.42147 1.00000
  S4 S 0.69864 0.78636 0.07853 1.00000
  S5 S 0.79722 0.95980 0.73077 1.00000
  S6 S 0.70278 0.45980 0.76923 1.00000
  S7 S 0.20278 0.04020 0.26923 1.00000
  S8 S 0.29722 0.54020 0.23077 1.00000
  S9 S 0.70941 0.77036 0.41976 1.00000
  S10 S 0.79059 0.27036 0.08024 1.00000
  S11 S 0.29059 0.22964 0.58024 1.00000
  S12 S 0.20941 0.72964 0.91976 1.00000

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