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Pm2H7Rh

Alexandria ALEX

Alex-ID: agm006206334 · 空间群: R-3m (#166)

基础信息

化学式
Pm2H7Rh
Alex-ID
agm006206334
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
139.61
ų
晶胞参数 a
4.8554
Å
晶胞参数 b
4.8551
Å
晶胞参数 c
7.3859
Å
α 角
109.14
°
β 角
70.87
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2H7Rh
H
7.00 · 70.0%
Pm
2.00 · 20.0%
Rh
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1444
eV/atom
形成能
-0.4892
eV/atom
校正后总能量
-44.4230
eV
原始总能量
-44.4230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
3.3103
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_796_spg12

分解产物

PmH3 PmH4Rh

计算时间

2024-02-07 00:42:34

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: agm006206334).

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 agm006206334
data_agm006206334
_cell_length_a     4.85540
_cell_length_b     4.85508
_cell_length_c     7.38592
_cell_angle_alpha  109.13776
_cell_angle_beta   70.87210
_cell_angle_gamma  119.96496
_cell_volume       139.61365
_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
  H1 H 0.09904 0.74879 0.13840 1.00000
  H2 H 0.84746 0.96271 0.85521 1.00000
  H3 H 0.36633 0.48164 0.85536 1.00000
  H4 H 0.09901 0.22999 0.13848 1.00000
  H5 H 0.47323 0.85551 0.49685 1.00000
  H6 H 0.58018 0.22989 0.13828 1.00000
  H7 H 0.84745 0.48156 0.85514 1.00000
  Pm1 Pm 0.36778 0.96116 0.81276 1.00000
  Pm2 Pm 0.57869 0.75038 0.18092 1.00000
  Rh1 Rh 0.97323 0.35575 0.99677 1.00000
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