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ErCo(H2Pd)4

Alexandria ALEX

Alex-ID: agm006802462 · 空间群: P1 (#1)

基础信息

化学式
ErCo(H2Pd)4
Alex-ID
agm006802462
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
125.63
ų
晶胞参数 a
5.5441
Å
晶胞参数 b
5.3883
Å
晶胞参数 c
5.2760
Å
α 角
61.45
°
β 角
68.21
°
γ 角
69.49
°

组成

元素组成(原子分数)
组成信息
化学式
ErCo(H2Pd)4
Er
1.00 · 7.1%
Co
1.00 · 7.1%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0918
eV/atom
形成能
-0.2532
eV/atom
校正后总能量
-61.9205
eV
原始总能量
-61.9205
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1239
eV
费米能级态密度
2.1766
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_371_spg8

分解产物

Er(HPd)4 Co2H ErCoH6 HPd

计算时间

2024-03-16 03:12:25.603087

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: agm006802462).

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 agm006802462
data_agm006802462
_cell_length_a     5.54412
_cell_length_b     5.38834
_cell_length_c     5.27604
_cell_angle_alpha  61.44773
_cell_angle_beta   68.21263
_cell_angle_gamma  69.48660
_cell_volume       125.63005
_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
  Er1 Er 0.56357 0.61879 0.59295 1.00000
  Co1 Co 0.87696 0.02977 0.99386 1.00000
  H1 H 0.92103 0.25467 0.64193 1.00000
  H2 H 0.15026 0.79581 0.90804 1.00000
  H3 H 0.91841 0.82165 0.31848 1.00000
  H4 H 0.73433 0.80862 0.01140 1.00000
  H5 H 0.40786 0.63805 0.24443 1.00000
  H6 H 0.73331 0.30240 0.09038 1.00000
  H7 H 0.26812 0.32894 0.69485 1.00000
  H8 H 0.25264 0.03238 0.32230 1.00000
  Pd1 Pd 0.37602 0.29563 0.32059 1.00000
  Pd2 Pd 0.01821 0.52455 0.92555 1.00000
  Pd3 Pd 0.39303 0.98560 0.96118 1.00000
  Pd4 Pd 0.88627 0.06312 0.47404 1.00000
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