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Ta4Cr3

Alexandria ALEX

Alex-ID: agm005488283 · 空间群: I4/mmm (#139)

基础信息

化学式
Ta4Cr3
Alex-ID
agm005488283
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
108.13
ų
晶胞参数 a
11.4765
Å
晶胞参数 b
11.4765
Å
晶胞参数 c
11.4765
Å
α 角
164.49
°
β 角
164.49
°
γ 角
22.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ta4Cr3
Ta
4.00 · 57.1%
Cr
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1167
eV/atom
形成能
0.0334
eV/atom
校正后总能量
-76.0469
eV
原始总能量
-76.0469
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0138
eV
费米能级态密度
8.4015
总磁矩
-0.0003
μB

其他信息

原型 ID

A3B4_21_spg139

分解产物

TaCr2 Ta

计算时间

2023-03-17 23:29:47.904546

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: agm005488283).

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 agm005488283
data_agm005488283
_cell_length_a     11.47654
_cell_length_b     11.47654
_cell_length_c     11.47654
_cell_angle_alpha  164.48553
_cell_angle_beta   164.48553
_cell_angle_gamma  22.00887
_cell_volume       108.13019
_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 0.84946 0.84946 0.00000 1.00000
  Ta2 Ta 0.15054 0.15054 0.00000 1.00000
  Ta3 Ta 0.56814 0.56814 0.00000 1.00000
  Ta4 Ta 0.43186 0.43186 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.71961 0.71961 0.00000 1.00000
  Cr3 Cr 0.28039 0.28039 0.00000 1.00000
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