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RbBaCrH6

Alexandria ALEX

Alex-ID: agm005098511 · 空间群: P-6m2 (#187)

基础信息

化学式
RbBaCrH6
Alex-ID
agm005098511
元素数
4
位点数
9
空间群
P-6m2 (#187)
晶系
hexagonal
体积
161.56
ų
晶胞参数 a
5.4305
Å
晶胞参数 b
5.4454
Å
晶胞参数 c
6.3153
Å
α 角
89.99
°
β 角
90.01
°
γ 角
59.90
°

组成

元素组成(原子分数)
组成信息
化学式
RbBaCrH6
Rb
1.00 · 11.1%
Ba
1.00 · 11.1%
Cr
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1272
eV/atom
形成能
-0.1980
eV/atom
校正后总能量
-33.7339
eV
原始总能量
-33.7339
eV

电子结构

间接带隙
0.5567
eV
直接带隙
0.6340
eV
费米能级态密度
0.0184
总磁矩
3.0001
μB

其他信息

原型 ID

ABCD6_410_spg187

分解产物

Ba2CrH6 Rb3CrH6 BaCrH5 Rb3CrH8

计算时间

2022-12-15 13:18:24.675741

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: agm005098511).

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 agm005098511
data_agm005098511
_cell_length_a     5.43046
_cell_length_b     5.44538
_cell_length_c     6.31528
_cell_angle_alpha  89.99441
_cell_angle_beta   90.00899
_cell_angle_gamma  59.89778
_cell_volume       161.56207
_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
  Rb1 Rb 0.99858 0.00052 0.99999 1.00000
  Ba1 Ba 0.66577 0.66703 0.49999 1.00000
  Cr1 Cr 0.33342 0.33330 0.49999 1.00000
  H1 H 0.19294 0.19165 0.32969 1.00000
  H2 H 0.19325 0.19142 0.67035 1.00000
  H3 H 0.61695 0.19235 0.66933 1.00000
  H4 H 0.19139 0.61536 0.67038 1.00000
  H5 H 0.19092 0.61566 0.32982 1.00000
  H6 H 0.61655 0.19277 0.33038 1.00000
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