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CrCd(H3Pd)2

Alexandria ALEX

Alex-ID: agm007740586 · 空间群: R-3m (#166)

基础信息

化学式
CrCd(H3Pd)2
Alex-ID
agm007740586
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
93.66
ų
晶胞参数 a
4.6163
Å
晶胞参数 b
4.6163
Å
晶胞参数 c
5.7014
Å
α 角
66.63
°
β 角
113.37
°
γ 角
119.84
°

组成

元素组成(原子分数)
组成信息
化学式
CrCd(H3Pd)2
Cr
1.00 · 10.0%
Cd
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3015
eV/atom
形成能
0.1522
eV/atom
校正后总能量
-38.8491
eV
原始总能量
-38.8491
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0746
eV
费米能级态密度
1.8628
总磁矩
4.1877
μB

其他信息

原型 ID

ABC2D6_29_spg148

分解产物

CrH H4Pd CdPd H2

计算时间

2025-06-13 13:52:21

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: agm007740586).

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 agm007740586
data_agm007740586
_cell_length_a     4.61629
_cell_length_b     4.61629
_cell_length_c     5.70138
_cell_angle_alpha  66.62658
_cell_angle_beta   113.37342
_cell_angle_gamma  119.84375
_cell_volume       93.65748
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00475 0.55009 0.40436 1.00000
  H2 H 0.44991 0.99525 0.40436 1.00000
  H3 H 0.54984 0.45016 0.59316 1.00000
  H4 H 0.99525 0.44991 0.59564 1.00000
  H5 H 0.55009 0.00475 0.59564 1.00000
  H6 H 0.45016 0.54984 0.40684 1.00000
  Pd1 Pd 0.21078 0.78922 0.13436 1.00000
  Pd2 Pd 0.78922 0.21078 0.86564 1.00000
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