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BaCu2H8Pd

Alexandria ALEX

Alex-ID: agm007407136 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
BaCu2H8Pd
Alex-ID
agm007407136
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
118.80
ų
晶胞参数 a
4.3734
Å
晶胞参数 b
4.3734
Å
晶胞参数 c
7.5270
Å
α 角
113.67
°
β 角
113.67
°
γ 角
71.85
°

组成

元素组成（原子分数）
组成信息
化学式
BaCu2H8Pd
Ba
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1139
eV/atom
形成能
-0.1451
eV/atom
校正后总能量
-43.0942
eV
原始总能量
-43.0942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4058
eV
费米能级态密度
0.2929
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1367_spg12

分解产物

CuH4 BaH6Pd Cu

计算时间

2024-02-08 22:22:16

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: agm007407136).

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 agm007407136
data_agm007407136
_cell_length_a     4.37337
_cell_length_b     4.37337
_cell_length_c     7.52696
_cell_angle_alpha  113.67322
_cell_angle_beta   113.67322
_cell_angle_gamma  71.84691
_cell_volume       118.79846
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.47046 0.47046 0.15922 1.00000
  Cu2 Cu 0.52954 0.52954 0.84078 1.00000
  H1 H 0.56674 0.56674 0.40073 1.00000
  H2 H 0.21317 0.21317 0.96058 1.00000
  H3 H 0.43326 0.43326 0.59927 1.00000
  H4 H 0.33258 0.89448 0.19639 1.00000
  H5 H 0.66742 0.10552 0.80361 1.00000
  H6 H 0.89448 0.33258 0.19639 1.00000
  H7 H 0.10552 0.66742 0.80361 1.00000
  H8 H 0.78683 0.78683 0.03942 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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