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Pm4PtSCl2

Alexandria ALEX

Alex-ID: agm004854580 · 空间群: P2/m (#10)

基础信息

化学式
Pm4PtSCl2
Alex-ID
agm004854580
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
203.50
ų
晶胞参数 a
4.0360
Å
晶胞参数 b
7.3126
Å
晶胞参数 c
7.2700
Å
α 角
71.52
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4PtSCl2
Pm
4.00 · 50.0%
Pt
1.00 · 12.5%
S
1.00 · 12.5%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1049
eV/atom
形成能
-1.7319
eV/atom
校正后总能量
-45.5805
eV
原始总能量
-44.9170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0288
eV
费米能级态密度
3.3064
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pm5Pt3 Pm2SCl2 Pm7Pt3

计算时间

2022-07-19 15:24:34.034947

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: agm004854580).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004854580
data_agm004854580
_cell_length_a     4.03603
_cell_length_b     7.31262
_cell_length_c     7.27001
_cell_angle_alpha  71.51769
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       203.49969
_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
  Pm1 Pm 0.00000 0.72282 0.76595 1.00000
  Pm2 Pm 1.00000 0.27718 0.23405 1.00000
  Pm3 Pm 0.50000 0.72231 0.26691 1.00000
  Pm4 Pm 0.50000 0.27770 0.73309 1.00000
  Pt1 Pt 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.49999 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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