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Th(BRh2)4

Alexandria ALEX

Alex-ID: agm003671335 · 空间群: I4/mmm (#139)

基础信息

化学式
Th(BRh2)4
Alex-ID
agm003671335
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
167.69
ų
晶胞参数 a
4.9431
Å
晶胞参数 b
6.3272
Å
晶胞参数 c
6.3272
Å
α 角
81.22
°
β 角
67.01
°
γ 角
67.01
°

组成

元素组成(原子分数)
组成信息
化学式
Th(BRh2)4
Th
1.00 · 7.7%
B
4.00 · 30.8%
Rh
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.4358
eV/atom
形成能
-0.1000
eV/atom
校正后总能量
-94.2431
eV
原始总能量
-94.2431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
8.7595
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

B3Rh4 Th3B2Rh9 BRh2

计算时间

2022-04-20 20:44:29.526699

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: agm003671335).

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 agm003671335
data_agm003671335
_cell_length_a     4.94307
_cell_length_b     6.32718
_cell_length_c     6.32718
_cell_angle_alpha  81.22319
_cell_angle_beta   67.00677
_cell_angle_gamma  67.00677
_cell_volume       167.69211
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.33259 0.66741 1.00000
  Rh2 Rh 1.00000 0.66741 0.33259 1.00000
  Rh3 Rh 0.33259 0.66741 0.66741 1.00000
  Rh4 Rh 0.66741 0.33259 0.33259 1.00000
  Rh5 Rh 0.50000 0.77281 0.22719 1.00000
  Rh6 Rh 0.50000 0.22719 0.77281 1.00000
  Rh7 Rh 0.27281 0.22719 0.22719 1.00000
  Rh8 Rh 0.72719 0.77281 0.77281 1.00000
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