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Ce2H5Pt

Alexandria ALEX

Alex-ID: agm002280348 · 空间群: Fmm2 (#42)

基础信息

化学式
Ce2H5Pt
Alex-ID
agm002280348
元素数
3
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
96.78
ų
晶胞参数 a
5.3417
Å
晶胞参数 b
5.4443
Å
晶胞参数 c
5.3417
Å
α 角
127.00
°
β 角
76.97
°
γ 角
127.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2H5Pt
H
5.00 · 62.5%
Ce
2.00 · 25.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1973
eV/atom
形成能
-0.4726
eV/atom
校正后总能量
-37.9352
eV
原始总能量
-37.9352
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
11.4476
总磁矩
2.6300
μB

其他信息

原型 ID

AB2C5_25_spg107

分解产物

CeH3 CePt3

计算时间

2018-12-31 15:15:16

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: agm002280348).

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 agm002280348
data_agm002280348
_cell_length_a     5.34171
_cell_length_b     5.44428
_cell_length_c     5.34171
_cell_angle_alpha  126.99963
_cell_angle_beta   76.96923
_cell_angle_gamma  126.99959
_cell_volume       96.78150
_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
  H1 H 0.73174 0.96729 0.23602 1.00000
  H2 H 0.30231 0.00563 0.30228 1.00000
  H3 H 0.70314 0.00530 0.70310 1.00000
  H4 H 0.23600 0.96731 0.73178 1.00000
  H5 H 0.24749 0.49665 0.24747 1.00000
  Ce1 Ce 0.75392 0.50749 0.25369 1.00000
  Ce2 Ce 0.25369 0.50747 0.75389 1.00000
  Pt1 Pt 0.99471 0.98886 0.99477 1.00000
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