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RbMgInAs2

Alexandria ALEX

Alex-ID: agm005007204 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
RbMgInAs2
Alex-ID
agm005007204
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
319.04
ų
晶胞参数 a
4.4620
Å
晶胞参数 b
7.4489
Å
晶胞参数 c
10.1660
Å
α 角
97.87
°
β 角
90.00
°
γ 角
107.43
°

组成

元素组成（原子分数）
组成信息
化学式
RbMgInAs2
Rb
2.00 · 20.0%
Mg
2.00 · 20.0%
In
2.00 · 20.0%
As
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-0.4892
eV/atom
校正后总能量
-34.1540
eV
原始总能量
-34.1540
eV

电子结构

间接带隙
0.5804
eV
直接带隙
0.5804
eV
费米能级态密度
-0.0780
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1759_spg12

分解产物

RbMgInAs2

计算时间

2022-07-04 13:45:28.571019

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: agm005007204).

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 agm005007204
data_agm005007204
_cell_length_a     4.46202
_cell_length_b     7.44893
_cell_length_c     10.16603
_cell_angle_alpha  97.87330
_cell_angle_beta   90.00000
_cell_angle_gamma  107.42801
_cell_volume       319.04014
_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 0.34898 0.69795 0.34052 1.00000
  Rb2 Rb 0.65102 0.30205 0.65948 1.00000
  Mg1 Mg 0.68116 0.36232 0.06890 1.00000
  Mg2 Mg 0.31884 0.63768 0.93110 1.00000
  In1 In 0.05216 0.10432 0.18349 1.00000
  In2 In 0.94784 0.89568 0.81651 1.00000
  As1 As 0.37519 0.75038 0.68964 1.00000
  As2 As 0.62481 0.24962 0.31036 1.00000
  As3 As 0.12944 0.25887 0.93583 1.00000
  As4 As 0.87056 0.74113 0.06417 1.00000
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