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HfBPRhCl

Alexandria ALEX

Alex-ID: agm002124396 · 空间群: P1 (#1)

基础信息

化学式
HfBPRhCl
Alex-ID
agm002124396
元素数
5
位点数
5
空间群
P1 (#1)
晶系
triclinic
体积
82.88
ų
晶胞参数 a
3.2685
Å
晶胞参数 b
3.2746
Å
晶胞参数 c
8.9985
Å
α 角
95.61
°
β 角
90.52
°
γ 角
119.93
°

组成

元素组成(原子分数)
组成信息
化学式
HfBPRhCl
Rh
1.00 · 20.0%
B
1.00 · 20.0%
Hf
1.00 · 20.0%
P
1.00 · 20.0%
Cl
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.7596
eV/atom
形成能
-0.5200
eV/atom
校正后总能量
-33.2461
eV
原始总能量
-33.2461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2710
eV
费米能级态密度
1.2824
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE_173_spg160

分解产物

P2Rh HfB2 HfPRh HfCl4 PRh2

计算时间

2021-09-28 05:16:21

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: agm002124396).

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 agm002124396
data_agm002124396
_cell_length_a     3.26854
_cell_length_b     3.27459
_cell_length_c     8.99846
_cell_angle_alpha  95.60731
_cell_angle_beta   90.52410
_cell_angle_gamma  119.93121
_cell_volume       82.87922
_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
  Rh1 Rh 0.35873 0.89014 0.59755 1.00000
  B1 B 0.13940 0.42782 0.10855 1.00000
  Hf1 Hf 0.06945 0.30351 0.79160 1.00000
  P1 P 0.78819 0.72940 0.02733 1.00000
  Cl1 Cl 0.15968 0.45124 0.31452 1.00000
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