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RbMg2CdH6

Alexandria ALEX

Alex-ID: agm095252002 · 空间群: P1 (#1)

基础信息

化学式
RbMg2CdH6
Alex-ID
agm095252002
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
306.12
ų
晶胞参数 a
6.5700
Å
晶胞参数 b
7.7381
Å
晶胞参数 c
7.0840
Å
α 角
106.29
°
β 角
109.85
°
γ 角
102.06
°

组成

元素组成(原子分数)
组成信息
化学式
RbMg2CdH6
Rb
2.00 · 10.0%
Mg
4.00 · 20.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1103
eV/atom
形成能
-0.1425
eV/atom
校正后总能量
-51.8880
eV
原始总能量
-51.8880
eV

电子结构

间接带隙
2.1590
eV
直接带隙
2.4966
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3347_spg1

分解产物

RbMgH3 MgH6 RbCd11 MgH2

计算时间

2025-05-27 19:22:33

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: agm095252002).

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 agm095252002
data_agm095252002
_cell_length_a     6.56999
_cell_length_b     7.73810
_cell_length_c     7.08405
_cell_angle_alpha  106.28968
_cell_angle_beta   109.85269
_cell_angle_gamma  102.06472
_cell_volume       306.12236
_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 0.43750 0.22281 0.17404 1.00000
  Rb2 Rb 0.70878 0.93093 0.94222 1.00000
  Mg1 Mg 0.09647 0.04360 0.53452 1.00000
  Mg2 Mg 0.48842 0.83692 0.37156 1.00000
  Mg3 Mg 0.24202 0.53167 0.91551 1.00000
  Mg4 Mg 0.86881 0.57510 0.09749 1.00000
  Cd1 Cd 0.94271 0.67645 0.62800 1.00000
  Cd2 Cd 0.08898 0.42355 0.40127 1.00000
  H1 H 0.63700 0.67353 0.50612 1.00000
  H2 H 0.16404 0.20770 0.37068 1.00000
  H3 H 0.56314 0.56284 0.01663 1.00000
  H4 H 0.17108 0.26882 0.79137 1.00000
  H5 H 0.76733 0.02244 0.41861 1.00000
  H6 H 0.40623 0.99397 0.57269 1.00000
  H7 H 0.92418 0.56958 0.84860 1.00000
  H8 H 0.22221 0.55448 0.20912 1.00000
  H9 H 0.00466 0.83330 0.25925 1.00000
  H10 H 0.08513 0.93710 0.76010 1.00000
  H11 H 0.35689 0.80994 0.07613 1.00000
  H12 H 0.82444 0.32527 0.10610 1.00000
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