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TaCr3Fe5

Alexandria ALEX

Alex-ID: agm072249109 · 空间群: P1 (#1)

基础信息

化学式
TaCr3Fe5
Alex-ID
agm072249109
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
108.74
ų
晶胞参数 a
4.6723
Å
晶胞参数 b
4.5870
Å
晶胞参数 c
6.1018
Å
α 角
97.62
°
β 角
97.52
°
γ 角
120.42
°

组成

元素组成(原子分数)
组成信息
化学式
TaCr3Fe5
Ta
1.00 · 11.1%
Cr
3.00 · 33.3%
Fe
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
0.0791
eV/atom
校正后总能量
-82.3247
eV
原始总能量
-82.3247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
11.1808
总磁矩
2.9325
μB

其他信息

原型 ID

AB3C5_872_spg1

分解产物

CrFe11 Cr TaFe2

计算时间

2024-09-24 04:08:08.783824

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: agm072249109).

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 agm072249109
data_agm072249109
_cell_length_a     4.67226
_cell_length_b     4.58697
_cell_length_c     6.10177
_cell_angle_alpha  97.62314
_cell_angle_beta   97.51779
_cell_angle_gamma  120.41592
_cell_volume       108.73574
_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 0.39996 0.36373 0.22161 1.00000
  Cr1 Cr 0.86853 0.49504 0.61032 1.00000
  Cr2 Cr 0.81129 0.26539 0.95623 1.00000
  Cr3 Cr 0.23124 0.18926 0.71233 1.00000
  Fe1 Fe 0.53402 0.80838 0.61791 1.00000
  Fe2 Fe 0.78569 0.07025 0.32137 1.00000
  Fe3 Fe 0.31580 0.77335 0.95818 1.00000
  Fe4 Fe 0.11472 0.74637 0.31936 1.00000
  Fe5 Fe 0.80881 0.76056 0.96265 1.00000
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