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BaCuH6Pd

Alexandria ALEX

Alex-ID: agm007019965 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
BaCuH6Pd
Alex-ID
agm007019965
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
187.22
ų
晶胞参数 a
6.4237
Å
晶胞参数 b
6.4237
Å
晶胞参数 c
6.4237
Å
α 角
122.50
°
β 角
117.31
°
γ 角
90.22
°

组成

元素组成（原子分数）
组成信息
化学式
BaCuH6Pd
Ba
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%
Pd
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0857
eV/atom
形成能
-0.2531
eV/atom
校正后总能量
-65.9829
eV
原始总能量
-65.9829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4364
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_3_spg74

分解产物

BaH6Pd Cu

计算时间

2024-08-07 21:38:31.194450

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: agm007019965).

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 agm007019965
data_agm007019965
_cell_length_a     6.42375
_cell_length_b     6.42375
_cell_length_c     6.42375
_cell_angle_alpha  122.50082
_cell_angle_beta   117.31023
_cell_angle_gamma  90.22232
_cell_volume       187.22180
_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
  Ba1 Ba 0.86917 0.11917 0.75000 1.00000
  Ba2 Ba 0.13083 0.88083 0.25000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.82077 0.57077 0.25000 1.00000
  H2 H 0.42170 0.17170 0.25000 1.00000
  H3 H 0.42667 0.57785 0.25598 1.00000
  H4 H 0.82187 0.17069 0.24402 1.00000
  H5 H 0.42667 0.17069 0.84882 1.00000
  H6 H 0.82187 0.57785 0.65118 1.00000
  H7 H 0.17923 0.42923 0.75000 1.00000
  H8 H 0.57830 0.82830 0.75000 1.00000
  H9 H 0.57333 0.42215 0.74402 1.00000
  H10 H 0.17813 0.82931 0.75598 1.00000
  H11 H 0.57333 0.82931 0.15118 1.00000
  H12 H 0.17813 0.42215 0.34882 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
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