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ThMn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007404674 · 空间群: Cm (#8)

基础信息

化学式
ThMn(H4Rh)2
Alex-ID
agm007404674
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
108.30
ų
晶胞参数 a
3.8982
Å
晶胞参数 b
4.6217
Å
晶胞参数 c
7.0179
Å
α 角
92.34
°
β 角
106.14
°
γ 角
114.93
°

组成

元素组成(原子分数)
组成信息
化学式
ThMn(H4Rh)2
Th
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0510
eV/atom
形成能
-0.3108
eV/atom
校正后总能量
-60.9429
eV
原始总能量
-60.9429
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
1.9673
总磁矩
4.7470
μB

其他信息

原型 ID

ABC2D8_22_spg2

分解产物

ThMn(H3Rh)2 Th(H4Rh)2 Mn4H3

计算时间

2024-03-26 09:14:34.440837

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: agm007404674).

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 agm007404674
data_agm007404674
_cell_length_a     3.89821
_cell_length_b     4.62171
_cell_length_c     7.01790
_cell_angle_alpha  92.34039
_cell_angle_beta   106.14352
_cell_angle_gamma  114.93327
_cell_volume       108.30427
_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 0.62338 0.56350 0.31409 1.00000
  Mn1 Mn 0.96649 0.72902 0.83585 1.00000
  H1 H 0.91014 0.16935 0.28243 1.00000
  H2 H 0.26003 0.13570 0.01584 1.00000
  H3 H 0.33257 0.94819 0.34778 1.00000
  H4 H 0.99545 0.54553 0.07634 1.00000
  H5 H 0.25039 0.56803 0.56311 1.00000
  H6 H 0.52599 0.72543 0.95760 1.00000
  H7 H 0.69333 0.38138 0.63454 1.00000
  H8 H 0.98474 0.98506 0.61396 1.00000
  Rh1 Rh 0.76217 0.12806 0.02740 1.00000
  Rh2 Rh 0.47077 0.97248 0.59953 1.00000
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