导航

HEAS Data Platform · 材料科学计算数据库

BaH8Pt4Rh

Alexandria ALEX

Alex-ID: agm006892016 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
BaH8Pt4Rh
Alex-ID
agm006892016
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
153.52
ų
晶胞参数 a
5.8582
Å
晶胞参数 b
5.8582
Å
晶胞参数 c
6.9230
Å
α 角
54.76
°
β 角
54.76
°
γ 角
60.09
°

组成

元素组成（原子分数）
组成信息
化学式
BaH8Pt4Rh
Ba
1.00 · 7.1%
H
8.00 · 57.1%
Pt
4.00 · 28.6%
Rh
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.1973
eV/atom
形成能
-0.1384
eV/atom
校正后总能量
-61.4821
eV
原始总能量
-61.4821
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
3.7389
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_132_spg1

分解产物

Pt3Rh2 BaH6Pt H8Rh3 Pt

计算时间

2024-03-05 23:50:59.059709

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: agm006892016).

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 agm006892016
data_agm006892016
_cell_length_a     5.85818
_cell_length_b     5.85818
_cell_length_c     6.92299
_cell_angle_alpha  54.76079
_cell_angle_beta   54.76079
_cell_angle_gamma  60.08981
_cell_volume       153.51985
_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 0.69051 0.69051 0.52597 1.00000
  H1 H 0.77550 0.15323 0.76280 1.00000
  H2 H 0.15323 0.77550 0.76280 1.00000
  H3 H 0.79963 0.79963 0.06682 1.00000
  H4 H 0.57436 0.57436 0.04369 1.00000
  H5 H 0.24666 0.81467 0.30357 1.00000
  H6 H 0.81467 0.24666 0.30357 1.00000
  H7 H 0.26615 0.26615 0.74751 1.00000
  H8 H 0.26803 0.26803 0.30329 1.00000
  Pt1 Pt 0.39581 0.39581 0.38858 1.00000
  Pt2 Pt 0.97795 0.47501 0.96305 1.00000
  Pt3 Pt 0.47501 0.97795 0.96305 1.00000
  Pt4 Pt 0.03997 0.03997 0.47514 1.00000
  Rh1 Rh 0.02274 0.02274 0.89015 1.00000
获取直接链接