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Tm6CdRu5

Alexandria ALEX

Alex-ID: agm038024225 · 空间群: P2/m (#10)

基础信息

化学式
Tm6CdRu5
Alex-ID
agm038024225
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
237.44
ų
晶胞参数 a
3.4103
Å
晶胞参数 b
7.5898
Å
晶胞参数 c
9.6508
Å
α 角
71.91
°
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
Tm6CdRu5
Tm
6.00 · 50.0%
Cd
1.00 · 8.3%
Ru
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-0.4361
eV/atom
校正后总能量
-79.3655
eV
原始总能量
-79.3655
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0210
eV
费米能级态密度
6.0372
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_155_spg10

分解产物

Tm3CdRu2 Tm4Ru3 TmRu2

计算时间

2024-08-04 19:03:45.971395

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: agm038024225).

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 agm038024225
data_agm038024225
_cell_length_a     3.41028
_cell_length_b     7.58980
_cell_length_c     9.65075
_cell_angle_alpha  71.90535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.44019
_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 0.00000 0.85786 0.40645 1.00000
  Tm2 Tm 0.00000 0.16273 0.08185 1.00000
  Tm3 Tm 0.00000 0.14214 0.59355 1.00000
  Tm4 Tm 0.00000 0.49914 0.76804 1.00000
  Tm5 Tm 0.00000 0.50086 0.23196 1.00000
  Tm6 Tm 0.00000 0.83727 0.91815 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.82801 0.66614 1.00000
  Ru3 Ru 0.50000 0.17199 0.33386 1.00000
  Ru4 Ru 0.50000 0.83156 0.16757 1.00000
  Ru5 Ru 0.50000 0.16844 0.83243 1.00000
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