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Th2MoRh9

Alexandria ALEX

Alex-ID: agm044703002 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Th2MoRh9
Alex-ID
agm044703002
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
198.74
ų
晶胞参数 a
4.0386
Å
晶胞参数 b
4.0386
Å
晶胞参数 c
12.1849
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2MoRh9
Th
2.00 · 16.7%
Mo
1.00 · 8.3%
Rh
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-0.5438
eV/atom
校正后总能量
-98.3643
eV
原始总能量
-98.3643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.8680
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_313_spg10

分解产物

ThRh3 MoRh3

计算时间

2025-03-01 08:06:28

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: agm044703002).

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 agm044703002
data_agm044703002
_cell_length_a     4.03861
_cell_length_b     4.03861
_cell_length_c     12.18486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.73990
_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 0.00000 0.00000 0.32920 1.00000
  Th2 Th 0.00000 0.00000 0.67080 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.32251 1.00000
  Rh3 Rh 0.50000 0.50000 0.67749 1.00000
  Rh4 Rh 0.50000 0.00000 0.14673 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.85327 1.00000
  Rh7 Rh 0.00000 0.50000 0.14673 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.85327 1.00000
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