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TmSb(HRu)2

Alexandria ALEX

Alex-ID: agm006759060 · 空间群: P2_1/m (#11)

基础信息

化学式
TmSb(HRu)2
Alex-ID
agm006759060
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
161.48
ų
晶胞参数 a
6.0589
Å
晶胞参数 b
4.8556
Å
晶胞参数 c
6.2947
Å
α 角
60.69
°
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
TmSb(HRu)2
Tm
2.00 · 16.7%
Sb
2.00 · 16.7%
H
4.00 · 33.3%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2278
eV/atom
形成能
-0.2913
eV/atom
校正后总能量
-70.7456
eV
原始总能量
-70.7456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1267
eV
费米能级态密度
3.4304
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_207_spg63

分解产物

Tm4Sb6Ru7 TmH5Ru Sb2Ru Ru

计算时间

2024-03-15 15:57:14.402701

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: agm006759060).

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 agm006759060
data_agm006759060
_cell_length_a     6.05893
_cell_length_b     4.85563
_cell_length_c     6.29466
_cell_angle_alpha  60.68727
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.47700
_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
  Tm1 Tm 0.75000 0.51135 0.28634 1.00000
  Tm2 Tm 0.25000 0.48865 0.71366 1.00000
  Sb1 Sb 0.25000 0.62300 0.15099 1.00000
  Sb2 Sb 0.75000 0.37700 0.84901 1.00000
  H1 H 0.25000 0.10780 0.63522 1.00000
  H2 H 0.25000 0.00373 0.41266 1.00000
  H3 H 0.75000 0.89220 0.36478 1.00000
  H4 H 0.75000 0.99627 0.58734 1.00000
  Ru1 Ru 0.51359 0.95629 0.75929 1.00000
  Ru2 Ru 0.98641 0.95629 0.75929 1.00000
  Ru3 Ru 0.01359 0.04371 0.24071 1.00000
  Ru4 Ru 0.48641 0.04371 0.24071 1.00000
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