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Tm2TaOs3

Alexandria ALEX

Alex-ID: agm034148134 · 空间群: R-3m (#166)

基础信息

化学式
Tm2TaOs3
Alex-ID
agm034148134
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
111.70
ų
晶胞参数 a
5.2951
Å
晶胞参数 b
5.2951
Å
晶胞参数 c
5.2959
Å
α 角
62.86
°
β 角
117.14
°
γ 角
117.11
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2TaOs3
Tm
2.00 · 33.3%
Ta
1.00 · 16.7%
Os
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0194
eV/atom
形成能
-0.3770
eV/atom
校正后总能量
-56.7466
eV
原始总能量
-56.7466
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
5.5321
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Tm2TaOs3

计算时间

2025-04-13 17:56:35

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: agm034148134).

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 agm034148134
data_agm034148134
_cell_length_a     5.29507
_cell_length_b     5.29507
_cell_length_c     5.29595
_cell_angle_alpha  62.86423
_cell_angle_beta   117.13577
_cell_angle_gamma  117.11361
_cell_volume       111.69601
_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 0.63797 0.38840 0.37510 1.00000
  Tm2 Tm 0.38840 0.63797 0.62490 1.00000
  Ta1 Ta 0.01312 0.01312 0.00000 1.00000
  Os1 Os 0.01314 0.51311 0.00006 1.00000
  Os2 Os 0.01320 0.01320 0.50000 1.00000
  Os3 Os 0.51311 0.01314 0.99994 1.00000
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