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Ce(H3Pt2)2

Alexandria ALEX

Alex-ID: agm007337332 · 空间群: P1 (#1)

基础信息

化学式
Ce(H3Pt2)2
Alex-ID
agm007337332
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
119.46
ų
晶胞参数 a
5.4715
Å
晶胞参数 b
5.2175
Å
晶胞参数 c
5.6297
Å
α 角
87.13
°
β 角
118.06
°
γ 角
119.81
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(H3Pt2)2
Ce
1.00 · 9.1%
H
6.00 · 54.5%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0828
eV/atom
形成能
-0.3318
eV/atom
校正后总能量
-53.3745
eV
原始总能量
-53.3745
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
6.5178
总磁矩
0.6338
μB

其他信息

原型 ID

AB4C6_233_spg1

分解产物

Ce(HPt)3 H3Pt

计算时间

2024-05-29 07:56:46.065842

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: agm007337332).

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 agm007337332
data_agm007337332
_cell_length_a     5.47153
_cell_length_b     5.21748
_cell_length_c     5.62967
_cell_angle_alpha  87.13301
_cell_angle_beta   118.06415
_cell_angle_gamma  119.80752
_cell_volume       119.45506
_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
  Ce1 Ce 0.15492 0.82567 0.87657 1.00000
  H1 H 0.66493 0.27940 0.85856 1.00000
  H2 H 0.02994 0.26823 0.73693 1.00000
  H3 H 0.61598 0.88705 0.32140 1.00000
  H4 H 0.63309 0.85527 0.82043 1.00000
  H5 H 0.08484 0.22038 0.20704 1.00000
  H6 H 0.87969 0.71324 0.33712 1.00000
  Pt1 Pt 0.59175 0.06168 0.56334 1.00000
  Pt2 Pt 0.48710 0.49501 0.28191 1.00000
  Pt3 Pt 0.94670 0.44315 0.25001 1.00000
  Pt4 Pt 0.41103 0.45091 0.74678 1.00000
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