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BaPrRh

Alexandria ALEX

Alex-ID: agm005678438 · 空间群: R-3m (#166)

基础信息

化学式
BaPrRh
Alex-ID
agm005678438
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
223.60
ų
晶胞参数 a
4.3028
Å
晶胞参数 b
4.3031
Å
晶胞参数 c
14.1642
Å
α 角
81.25
°
β 角
90.07
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
BaPrRh
Ba
2.00 · 33.3%
Pr
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1210
eV/atom
形成能
-0.3178
eV/atom
校正后总能量
-30.0230
eV
原始总能量
-30.0230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0531
eV
费米能级态密度
2.4591
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8468_spg166

分解产物

Pr3Rh2 Ba6Rh PrRh

计算时间

2023-06-19 12:26:42.735462

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: agm005678438).

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 agm005678438
data_agm005678438
_cell_length_a     4.30281
_cell_length_b     4.30307
_cell_length_c     14.16420
_cell_angle_alpha  81.25363
_cell_angle_beta   90.06796
_cell_angle_gamma  60.01438
_cell_volume       223.59562
_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 0.14172 0.58881 0.57000 1.00000
  Ba2 Ba 0.57095 0.72886 0.86321 1.00000
  Pr1 Pr 0.72894 0.41242 0.33600 1.00000
  Pr2 Pr 0.98364 0.90506 0.09724 1.00000
  Rh1 Rh 0.42888 0.01323 0.43406 1.00000
  Rh2 Rh 0.28369 0.30406 0.99920 1.00000
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