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CeBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007706045 · 空间群: P-1 (#2)

基础信息

化学式
CeBi(H3Pd)2
Alex-ID
agm007706045
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
233.65
ų
晶胞参数 a
6.3019
Å
晶胞参数 b
6.1166
Å
晶胞参数 c
6.5617
Å
α 角
105.78
°
β 角
102.80
°
γ 角
96.02
°

组成

元素组成(原子分数)
组成信息
化学式
CeBi(H3Pd)2
Ce
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1341
eV/atom
形成能
-0.2379
eV/atom
校正后总能量
-84.0357
eV
原始总能量
-84.0357
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
13.7211
总磁矩
1.6883
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

CeH7Pd5 BiPd BiH9 CeH4Pd

计算时间

2025-05-27 20:12:35

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: agm007706045).

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 agm007706045
data_agm007706045
_cell_length_a     6.30191
_cell_length_b     6.11656
_cell_length_c     6.56167
_cell_angle_alpha  105.77502
_cell_angle_beta   102.80239
_cell_angle_gamma  96.01862
_cell_volume       233.64763
_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 0.76296 0.15264 0.84092 1.00000
  Ce2 Ce 0.23704 0.84736 0.15908 1.00000
  Bi1 Bi 0.74987 0.62045 0.37606 1.00000
  Bi2 Bi 0.25013 0.37955 0.62394 1.00000
  H1 H 0.90283 0.56325 0.01149 1.00000
  H2 H 0.58944 0.00460 0.43904 1.00000
  H3 H 0.09717 0.43675 0.98851 1.00000
  H4 H 0.41056 0.99540 0.56096 1.00000
  H5 H 0.01829 0.88276 0.82367 1.00000
  H6 H 0.54301 0.17204 0.14040 1.00000
  H7 H 0.98171 0.11724 0.17633 1.00000
  H8 H 0.45699 0.82796 0.85960 1.00000
  H9 H 0.62769 0.46079 0.70730 1.00000
  H10 H 0.88031 0.28377 0.56916 1.00000
  H11 H 0.37231 0.53921 0.29270 1.00000
  H12 H 0.11969 0.71623 0.43084 1.00000
  Pd1 Pd 0.21852 0.92090 0.68629 1.00000
  Pd2 Pd 0.33543 0.32324 0.05226 1.00000
  Pd3 Pd 0.78148 0.07910 0.31371 1.00000
  Pd4 Pd 0.66457 0.67676 0.94774 1.00000
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