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Ta3Fe7Os2

Alexandria ALEX

Alex-ID: agm024384502 · 空间群: R-3m (#166)

基础信息

化学式
Ta3Fe7Os2
Alex-ID
agm024384502
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
161.24
ų
晶胞参数 a
8.4910
Å
晶胞参数 b
8.4910
Å
晶胞参数 c
8.4910
Å
α 角
32.96
°
β 角
32.96
°
γ 角
32.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3Fe7Os2
Ta
3.00 · 25.0%
Fe
7.00 · 58.3%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0873
eV/atom
形成能
-0.0915
eV/atom
校正后总能量
-118.3543
eV
原始总能量
-118.3543
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
12.3189
总磁矩
9.3420
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Ta2Fe3Os Fe TaOs7

计算时间

2025-05-16 04:26:49

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: agm024384502).

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 agm024384502
data_agm024384502
_cell_length_a     8.49100
_cell_length_b     8.49100
_cell_length_c     8.49100
_cell_angle_alpha  32.95945
_cell_angle_beta   32.95945
_cell_angle_gamma  32.95945
_cell_volume       161.23782
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.14045 0.14045 0.14045 1.00000
  Ta3 Ta 0.85955 0.85955 0.85955 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08212 0.59060 0.59060 1.00000
  Fe3 Fe 0.59060 0.59060 0.08212 1.00000
  Fe4 Fe 0.59060 0.08212 0.59060 1.00000
  Fe5 Fe 0.91788 0.40940 0.40940 1.00000
  Fe6 Fe 0.40940 0.91788 0.40940 1.00000
  Fe7 Fe 0.40940 0.40940 0.91788 1.00000
  Os1 Os 0.33453 0.33453 0.33453 1.00000
  Os2 Os 0.66547 0.66547 0.66547 1.00000
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