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Rb4Ba2InAs4

Alexandria ALEX

Alex-ID: agm020035854 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Rb4Ba2InAs4
Alex-ID
agm020035854
元素数
4
位点数
22
空间群
Cm (#8)
晶系
monoclinic
体积
846.84
ų
晶胞参数 a
10.9428
Å
晶胞参数 b
10.9428
Å
晶胞参数 c
8.1376
Å
α 角
88.01
°
β 角
88.01
°
γ 角
60.43
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Ba2InAs4
Rb
8.00 · 36.4%
Ba
4.00 · 18.2%
In
2.00 · 9.1%
As
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-0.5943
eV/atom
校正后总能量
-71.2425
eV
原始总能量
-71.2425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
26.5435
总磁矩
1.0652
μB

其他信息

原型 ID

AB2C4D4_83_spg8

分解产物

Rb3InAs2 RbBaAs BaAs

计算时间

2024-09-13 10:59:00.340062

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: agm020035854).

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 agm020035854
data_agm020035854
_cell_length_a     10.94283
_cell_length_b     10.94283
_cell_length_c     8.13763
_cell_angle_alpha  88.00678
_cell_angle_beta   88.00678
_cell_angle_gamma  60.43029
_cell_volume       846.84246
_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 0.94487 0.52621 0.37045 1.00000
  Rb2 Rb 0.52621 0.94487 0.37045 1.00000
  Rb3 Rb 0.71988 0.13405 0.18914 1.00000
  Rb4 Rb 0.13405 0.71988 0.18914 1.00000
  Rb5 Rb 0.14482 0.14482 0.21308 1.00000
  Rb6 Rb 0.26711 0.86901 0.69363 1.00000
  Rb7 Rb 0.86901 0.26711 0.69363 1.00000
  Rb8 Rb 0.85300 0.85300 0.64461 1.00000
  Ba1 Ba 0.52618 0.52618 0.36812 1.00000
  Ba2 Ba 0.05521 0.47765 0.87415 1.00000
  Ba3 Ba 0.47765 0.05521 0.87415 1.00000
  Ba4 Ba 0.47925 0.47925 0.86654 1.00000
  In1 In 0.33436 0.33436 0.49052 1.00000
  In2 In 0.66728 0.66728 0.98990 1.00000
  As1 As 0.39379 0.79941 0.09261 1.00000
  As2 As 0.79941 0.39379 0.09261 1.00000
  As3 As 0.80506 0.80506 0.05740 1.00000
  As4 As 0.60370 0.20859 0.60205 1.00000
  As5 As 0.20859 0.60370 0.60205 1.00000
  As6 As 0.20203 0.20203 0.62608 1.00000
  As7 As 0.33847 0.33847 0.14582 1.00000
  As8 As 0.65067 0.65067 0.65668 1.00000
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