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PmTm(H3Rh)2

Alexandria ALEX

Alex-ID: agm007709753 · 空间群: C2/c (#15)

基础信息

化学式
PmTm(H3Rh)2
Alex-ID
agm007709753
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
208.66
ų
晶胞参数 a
6.0210
Å
晶胞参数 b
6.0210
Å
晶胞参数 c
6.2588
Å
α 角
77.53
°
β 角
77.53
°
γ 角
101.81
°

组成

元素组成(原子分数)
组成信息
化学式
PmTm(H3Rh)2
Pm
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0419
eV/atom
形成能
-0.6470
eV/atom
校正后总能量
-99.6677
eV
原始总能量
-99.6676
eV

电子结构

间接带隙
0.0563
eV
直接带隙
0.0563
eV
费米能级态密度
2.1596
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

TmH3Rh PmH3Rh

计算时间

2024-05-04 03:45:25.382730

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: agm007709753).

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 agm007709753
data_agm007709753
_cell_length_a     6.02099
_cell_length_b     6.02099
_cell_length_c     6.25881
_cell_angle_alpha  77.52664
_cell_angle_beta   77.52664
_cell_angle_gamma  101.81409
_cell_volume       208.65626
_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
  Pm1 Pm 0.84239 0.15761 0.75000 1.00000
  Pm2 Pm 0.15761 0.84239 0.25000 1.00000
  Tm1 Tm 0.40187 0.59813 0.75000 1.00000
  Tm2 Tm 0.59813 0.40187 0.25000 1.00000
  H1 H 0.43387 0.91896 0.88227 1.00000
  H2 H 0.08104 0.56613 0.61773 1.00000
  H3 H 0.56613 0.08104 0.11773 1.00000
  H4 H 0.91896 0.43387 0.38227 1.00000
  H5 H 0.17872 0.20590 0.96459 1.00000
  H6 H 0.79410 0.82128 0.53541 1.00000
  H7 H 0.82128 0.79410 0.03541 1.00000
  H8 H 0.20590 0.17872 0.46459 1.00000
  H9 H 0.54344 0.32366 0.62024 1.00000
  H10 H 0.67634 0.45656 0.87976 1.00000
  H11 H 0.45656 0.67634 0.37976 1.00000
  H12 H 0.32366 0.54344 0.12024 1.00000
  Rh1 Rh 0.07083 0.32123 0.18417 1.00000
  Rh2 Rh 0.67877 0.92917 0.31583 1.00000
  Rh3 Rh 0.92917 0.67877 0.81583 1.00000
  Rh4 Rh 0.32123 0.07083 0.68417 1.00000
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