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Tm3HfRu4

Alexandria ALEX

Alex-ID: agm017339137 · 空间群: I4/mmm (#139)

基础信息

化学式
Tm3HfRu4
Alex-ID
agm017339137
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
146.53
ų
晶胞参数 a
7.4385
Å
晶胞参数 b
7.4385
Å
晶胞参数 c
7.4385
Å
α 角
143.24
°
β 角
143.24
°
γ 角
52.97
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3HfRu4
Tm
3.00 · 37.5%
Hf
1.00 · 12.5%
Ru
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-0.5234
eV/atom
校正后总能量
-64.6584
eV
原始总能量
-64.6584
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
6.1373
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

TmHfRu2 Tm4Ru3 TmRu2

计算时间

2025-02-22 04:01:21

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: agm017339137).

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 agm017339137
data_agm017339137
_cell_length_a     7.43846
_cell_length_b     7.43846
_cell_length_c     7.43846
_cell_angle_alpha  143.23735
_cell_angle_beta   143.23735
_cell_angle_gamma  52.96926
_cell_volume       146.52660
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.24940 0.24940 0.00000 1.00000
  Tm3 Tm 0.75060 0.75060 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.37957 0.87957 0.50000 1.00000
  Ru2 Ru 0.62043 0.12043 0.50000 1.00000
  Ru3 Ru 0.12043 0.62043 0.50000 1.00000
  Ru4 Ru 0.87957 0.37957 0.50000 1.00000
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