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Ta3Ga3Co2Ir

Alexandria ALEX

Alex-ID: agm033206752 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Ta3Ga3Co2Ir
Alex-ID
agm033206752
元素数
4
位点数
18
空间群
P-6 (#174)
晶系
hexagonal
体积
267.65
ų
晶胞参数 a
6.9073
Å
晶胞参数 b
6.9073
Å
晶胞参数 c
6.4776
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
Ta3Ga3Co2Ir
Ta
6.00 · 33.3%
Ga
6.00 · 33.3%
Co
4.00 · 22.2%
Ir
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0263
eV/atom
形成能
-0.3829
eV/atom
校正后总能量
-142.4006
eV
原始总能量
-142.4006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
10.9705
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3D3_19_spg174

分解产物

TaGaCo Ta3Ga3CoIr2

计算时间

2024-12-26 10:46:51

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: agm033206752).

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 agm033206752
data_agm033206752
_cell_length_a     6.90727
_cell_length_b     6.90727
_cell_length_c     6.47764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       267.64591
_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 0.72188 0.05034 0.50000 1.00000
  Ta2 Ta 0.32846 0.27812 0.50000 1.00000
  Ta3 Ta 0.94966 0.67154 0.50000 1.00000
  Ta4 Ta 0.37245 0.29095 0.00000 1.00000
  Ta5 Ta 0.70905 0.08150 0.00000 1.00000
  Ta6 Ta 0.91850 0.62755 0.00000 1.00000
  Ga1 Ga 0.59712 0.66322 0.24978 1.00000
  Ga2 Ga 0.06609 0.40288 0.24978 1.00000
  Ga3 Ga 0.33678 0.93391 0.24978 1.00000
  Ga4 Ga 0.59712 0.66322 0.75022 1.00000
  Ga5 Ga 0.06609 0.40288 0.75022 1.00000
  Ga6 Ga 0.33678 0.93391 0.75022 1.00000
  Co1 Co 0.33333 0.66667 0.50000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
  Co3 Co 0.66667 0.33333 0.29132 1.00000
  Co4 Co 0.66667 0.33333 0.70868 1.00000
  Ir1 Ir 0.00000 0.00000 0.77508 1.00000
  Ir2 Ir 0.00000 0.00000 0.22492 1.00000
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