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CrIn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007606076 · 空间群: C2/m (#12)

基础信息

化学式
CrIn(H4Pt)2
Alex-ID
agm007606076
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
115.40
ų
晶胞参数 a
3.3365
Å
晶胞参数 b
4.6340
Å
晶胞参数 c
8.6739
Å
α 角
93.74
°
β 角
67.53
°
γ 角
110.87
°

组成

元素组成(原子分数)
组成信息
化学式
CrIn(H4Pt)2
Cr
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1125
eV/atom
形成能
-0.0196
eV/atom
校正后总能量
-50.7224
eV
原始总能量
-50.7224
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
1.5618
总磁矩
3.9202
μB

其他信息

原型 ID

ABC2D8_567_spg2

分解产物

CrH In2Pt3 H10Pt InPt

计算时间

2024-02-08 21:10:15

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: agm007606076).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007606076
data_agm007606076
_cell_length_a     3.33650
_cell_length_b     4.63398
_cell_length_c     8.67387
_cell_angle_alpha  93.73733
_cell_angle_beta   67.52656
_cell_angle_gamma  110.86926
_cell_volume       115.40250
_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
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79862 0.41015 0.40608 1.00000
  H2 H 0.14081 0.01613 0.36628 1.00000
  H3 H 0.20138 0.58985 0.59392 1.00000
  H4 H 0.10083 0.43376 0.11668 1.00000
  H5 H 0.89917 0.56624 0.88332 1.00000
  H6 H 0.51893 0.60127 0.28084 1.00000
  H7 H 0.48107 0.39873 0.71916 1.00000
  H8 H 0.85919 0.98387 0.63372 1.00000
  Pt1 Pt 0.09720 0.69850 0.25051 1.00000
  Pt2 Pt 0.90280 0.30150 0.74949 1.00000
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