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Ba8Rh2Se

Alexandria ALEX

Alex-ID: agm005998792 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Ba8Rh2Se
Alex-ID
agm005998792
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
578.52
ų
晶胞参数 a
7.7721
Å
晶胞参数 b
9.2709
Å
晶胞参数 c
9.2719
Å
α 角
120.01
°
β 角
90.02
°
γ 角
89.98
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8Rh2Se
Ba
8.00 · 72.7%
Rh
2.00 · 18.2%
Se
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2229
eV/atom
形成能
-0.2903
eV/atom
校正后总能量
-36.7685
eV
原始总能量
-36.7685
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.6577
总磁矩
0.0006
μB

其他信息

原型 ID

AB2C8_392_spg164

分解产物

Ba4Rh Ba3Rh BaSe

计算时间

2023-09-30 05:57:20

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: agm005998792).

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 agm005998792
data_agm005998792
_cell_length_a     7.77211
_cell_length_b     9.27092
_cell_length_c     9.27186
_cell_angle_alpha  120.00974
_cell_angle_beta   90.02128
_cell_angle_gamma  89.98215
_cell_volume       578.51785
_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
  Ba1 Ba 0.27820 0.66679 0.33325 1.00000
  Ba2 Ba 0.72180 0.33321 0.66674 1.00000
  Ba3 Ba 0.75503 0.83216 0.16795 1.00000
  Ba4 Ba 0.24508 0.16812 0.33579 1.00000
  Ba5 Ba 0.24512 0.66424 0.83206 1.00000
  Ba6 Ba 0.24496 0.16784 0.83203 1.00000
  Ba7 Ba 0.75493 0.83188 0.66419 1.00000
  Ba8 Ba 0.75488 0.33576 0.16793 1.00000
  Rh1 Rh 0.08959 0.33336 0.66662 1.00000
  Rh2 Rh 0.91041 0.66665 0.33336 1.00000
  Se1 Se 0.00000 1.00000 0.99999 1.00000
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