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BaMn(CoH4)2

Alexandria ALEX

Alex-ID: agm007455464 · 空间群: C2 (#5)

基础信息

化学式
BaMn(CoH4)2
Alex-ID
agm007455464
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
106.13
ų
晶胞参数 a
4.4432
Å
晶胞参数 b
4.4432
Å
晶胞参数 c
6.7588
Å
α 角
68.53
°
β 角
68.53
°
γ 角
61.53
°

组成

元素组成(原子分数)
组成信息
化学式
BaMn(CoH4)2
Ba
1.00 · 8.3%
Mn
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0337
eV/atom
形成能
-0.2249
eV/atom
校正后总能量
-53.9567
eV
原始总能量
-53.9567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0435
eV
费米能级态密度
2.0245
总磁矩
4.9291
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

MnH2 MnCo3H4 Ba3(CoH6)2 H2

计算时间

2024-03-26 08:51:37.140073

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: agm007455464).

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 agm007455464
data_agm007455464
_cell_length_a     4.44320
_cell_length_b     4.44320
_cell_length_c     6.75879
_cell_angle_alpha  68.53305
_cell_angle_beta   68.53305
_cell_angle_gamma  61.52985
_cell_volume       106.12542
_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 0.51934 0.48066 0.00000 1.00000
  Mn1 Mn 0.03592 0.96408 0.50000 1.00000
  Co1 Co 0.34129 0.25243 0.61402 1.00000
  Co2 Co 0.74757 0.65871 0.38598 1.00000
  H1 H 0.93905 0.90478 0.23125 1.00000
  H2 H 0.58677 0.85610 0.58200 1.00000
  H3 H 0.09522 0.06095 0.76875 1.00000
  H4 H 0.14390 0.41323 0.41800 1.00000
  H5 H 0.13289 0.55462 0.73356 1.00000
  H6 H 0.89915 0.38657 0.24981 1.00000
  H7 H 0.61343 0.10085 0.75019 1.00000
  H8 H 0.44538 0.86711 0.26644 1.00000
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