Pr2MgS4

Alexandria ALEX

Alex-ID: agm005229868 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr2MgS4

Alex-ID

agm005229868

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

680.50

Å³

晶胞参数 a

7.0757

晶胞参数 b

8.2165

晶胞参数 c

12.1357

α 角

86.81

β 角

103.87

γ 角

85.22

组成

元素组成（原子分数）

组成信息

化学式

Pr2MgS4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1244

eV/atom

形成能

-2.1342

eV/atom

校正后总能量

-170.4459

原始总能量

-159.8306

电子结构

间接带隙

1.8661

直接带隙

1.9890

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2451_spg2

分解产物

Pr2S3 MgS

计算时间

2023-05-12 01:21:24.703997

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: agm005229868).

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 agm005229868
data_agm005229868
_cell_length_a     7.07573
_cell_length_b     8.21652
_cell_length_c     12.13572
_cell_angle_alpha  86.81340
_cell_angle_beta   103.87112
_cell_angle_gamma  85.21695
_cell_volume       680.49844
_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
  Pr1 Pr 0.80143 0.42862 0.56490 1.00000
  Pr2 Pr 0.19857 0.57138 0.43510 1.00000
  Pr3 Pr 0.73183 0.15216 0.87481 1.00000
  Pr4 Pr 0.26817 0.84784 0.12519 1.00000
  Pr5 Pr 0.69332 0.37998 0.19724 1.00000
  Pr6 Pr 0.30668 0.62002 0.80276 1.00000
  Pr7 Pr 0.70725 0.96188 0.41679 1.00000
  Pr8 Pr 0.29275 0.03812 0.58321 1.00000
  Mg1 Mg 0.77753 0.81718 0.72043 1.00000
  Mg2 Mg 0.22247 0.18282 0.27957 1.00000
  Mg3 Mg 0.84194 0.65874 0.98196 1.00000
  Mg4 Mg 0.15806 0.34126 0.01804 1.00000
  S1 S 0.90422 0.46034 0.83934 1.00000
  S2 S 0.09578 0.53966 0.16066 1.00000
  S3 S 0.02485 0.85711 0.90002 1.00000
  S4 S 0.97515 0.14289 0.09998 1.00000
  S5 S 0.97075 0.21708 0.40016 1.00000
  S6 S 0.02925 0.78292 0.59984 1.00000
  S7 S 0.78264 0.63573 0.35737 1.00000
  S8 S 0.21736 0.36427 0.64263 1.00000
  S9 S 0.70723 0.11021 0.63383 1.00000
  S10 S 0.29277 0.88979 0.36617 1.00000
  S11 S 0.52175 0.66936 0.60800 1.00000
  S12 S 0.47825 0.33064 0.39200 1.00000
  S13 S 0.51840 0.08336 0.18874 1.00000
  S14 S 0.48160 0.91664 0.81126 1.00000
  S15 S 0.45278 0.32673 0.95293 1.00000
  S16 S 0.54722 0.67327 0.04707 1.00000

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