导航

HEAS Data Platform · 材料科学计算数据库

BaAcAsH2

Alexandria ALEX

Alex-ID: agm007246486 · 空间群: Cmcm (#63)

基础信息

化学式
BaAcAsH2
Alex-ID
agm007246486
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
240.38
ų
晶胞参数 a
7.5015
Å
晶胞参数 b
7.5015
Å
晶胞参数 c
7.7129
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.37
°

组成

元素组成(原子分数)
组成信息
化学式
BaAcAsH2
Ba
2.00 · 20.0%
Ac
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1320
eV/atom
形成能
-0.8140
eV/atom
校正后总能量
-42.4603
eV
原始总能量
-42.4603
eV

电子结构

间接带隙
0.1153
eV
直接带隙
0.1153
eV
费米能级态密度
0.2337
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1673_spg63

分解产物

BaH2 AcAs

计算时间

2024-07-21 09:31:39.509059

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: agm007246486).

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 agm007246486
data_agm007246486
_cell_length_a     7.50154
_cell_length_b     7.50154
_cell_length_c     7.71292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.36886
_cell_volume       240.38497
_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 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.25753 0.74247 0.25000 1.00000
  Ac2 Ac 0.74247 0.25753 0.75000 1.00000
  As1 As 0.59842 0.40158 0.25000 1.00000
  As2 As 0.40158 0.59842 0.75000 1.00000
  H1 H 0.81086 0.18914 0.07435 1.00000
  H2 H 0.18914 0.81086 0.92565 1.00000
  H3 H 0.81086 0.18914 0.42565 1.00000
  H4 H 0.18914 0.81086 0.57435 1.00000
获取直接链接