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Th2TcOs3

Alexandria ALEX

Alex-ID: agm005687280 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Th2TcOs3
Alex-ID
agm005687280
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
230.93
ų
晶胞参数 a
5.4909
Å
晶胞参数 b
5.4909
Å
晶胞参数 c
8.8444
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2TcOs3
Th
4.00 · 33.3%
Tc
2.00 · 16.7%
Os
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-0.2240
eV/atom
校正后总能量
-120.4885
eV
原始总能量
-120.4885
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
13.6048
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Th5Os3 Tc2Os ThOs2

计算时间

2023-08-25 05:41:18.838431

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: agm005687280).

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 agm005687280
data_agm005687280
_cell_length_a     5.49089
_cell_length_b     5.49090
_cell_length_c     8.84439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99998
_cell_volume       230.93235
_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
  Th1 Th 0.66667 0.33333 0.43242 1.00000
  Th2 Th 0.33333 0.66667 0.56758 1.00000
  Th3 Th 0.33333 0.66667 0.93242 1.00000
  Th4 Th 0.66667 0.33333 0.06758 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.16987 0.33973 0.25000 1.00000
  Os2 Os 0.33973 0.16987 0.75000 1.00000
  Os3 Os 0.83013 0.66027 0.75000 1.00000
  Os4 Os 0.16987 0.83013 0.25000 1.00000
  Os5 Os 0.83013 0.16987 0.75000 1.00000
  Os6 Os 0.66027 0.83013 0.25000 1.00000
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