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Tm4Cu2OsRu

Alexandria ALEX

Alex-ID: agm039919829 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tm4Cu2OsRu
Alex-ID
agm039919829
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
157.30
ų
晶胞参数 a
4.7657
Å
晶胞参数 b
4.7657
Å
晶胞参数 c
6.9258
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
Tm4Cu2OsRu
Tm
4.00 · 50.0%
Cu
2.00 · 25.0%
Os
1.00 · 12.5%
Ru
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-0.3566
eV/atom
校正后总能量
-49.5640
eV
原始总能量
-49.5640
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
4.1401
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_85_spg111

分解产物

Tm3Cu2Ru Tm5Os2 TmOs2

计算时间

2024-11-14 14:16:39.619833

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: agm039919829).

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 agm039919829
data_agm039919829
_cell_length_a     4.76572
_cell_length_b     4.76572
_cell_length_c     6.92585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.30061
_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 0.00000 0.23810 1.00000
  Tm2 Tm 0.50000 0.00000 0.76190 1.00000
  Tm3 Tm 0.00000 0.50000 0.76190 1.00000
  Tm4 Tm 0.00000 0.50000 0.23810 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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