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Rb2Y2Sb2H

Alexandria ALEX

Alex-ID: agm006696383 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Rb2Y2Sb2H
Alex-ID
agm006696383
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
229.25
ų
晶胞参数 a
10.1706
Å
晶胞参数 b
10.1706
Å
晶胞参数 c
10.1706
Å
α 角
152.14
°
β 角
152.14
°
γ 角
39.80
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Y2Sb2H
Rb
2.00 · 28.6%
Y
2.00 · 28.6%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0771
eV/atom
形成能
-0.6965
eV/atom
校正后总能量
-31.2211
eV
原始总能量
-31.2211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0483
eV
费米能级态密度
2.8090
总磁矩
0.6995
μB

其他信息

原型 ID

AB2C2D2_1_spg139

分解产物

Rb3Sb YH2 Rb YSb

计算时间

2024-02-25 10:35:41

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: agm006696383).

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 agm006696383
data_agm006696383
_cell_length_a     10.17062
_cell_length_b     10.17062
_cell_length_c     10.17062
_cell_angle_alpha  152.14439
_cell_angle_beta   152.14439
_cell_angle_gamma  39.80248
_cell_volume       229.24984
_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 0.18357 0.18357 0.00000 1.00000
  Rb2 Rb 0.81643 0.81643 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.39263 0.39263 0.00000 1.00000
  Sb2 Sb 0.60737 0.60737 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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