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Tm6CuRu2Rh3

Alexandria ALEX

Alex-ID: agm030343383 · 空间群: P2/m (#10)

基础信息

化学式
Tm6CuRu2Rh3
Alex-ID
agm030343383
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
231.46
ų
晶胞参数 a
7.5614
Å
晶胞参数 b
3.3858
Å
晶胞参数 c
9.5400
Å
α 角
90.00
°
β 角
108.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm6CuRu2Rh3
Tm
6.00 · 50.0%
Cu
1.00 · 8.3%
Ru
2.00 · 16.7%
Rh
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0162
eV/atom
形成能
-0.6955
eV/atom
校正后总能量
-79.9407
eV
原始总能量
-79.9407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0496
eV
费米能级态密度
5.2952
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_168_spg12

分解产物

Tm5RuRh4 Tm6Cu2Ru3Rh Tm3Cu2Ru

计算时间

2025-01-04 04:13:02

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: agm030343383).

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 agm030343383
data_agm030343383
_cell_length_a     7.56136
_cell_length_b     3.38575
_cell_length_c     9.53997
_cell_angle_alpha  90.00000
_cell_angle_beta   108.61217
_cell_angle_gamma  90.00000
_cell_volume       231.45893
_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 0.16334 0.00000 0.41382 1.00000
  Tm2 Tm 0.83770 0.00000 0.08175 1.00000
  Tm3 Tm 0.83666 0.00000 0.58618 1.00000
  Tm4 Tm 0.50166 0.00000 0.75390 1.00000
  Tm5 Tm 0.49834 0.00000 0.24610 1.00000
  Tm6 Tm 0.16230 0.00000 0.91825 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.17138 0.50000 0.16956 1.00000
  Ru2 Ru 0.82862 0.50000 0.83044 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.16527 0.50000 0.66567 1.00000
  Rh3 Rh 0.83473 0.50000 0.33433 1.00000
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