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Ta3(AlGa)4

Alexandria ALEX

Alex-ID: agm009784651 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ta3(AlGa)4
Alex-ID
agm009784651
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
182.76
ų
晶胞参数 a
14.7338
Å
晶胞参数 b
14.7338
Å
晶胞参数 c
14.7338
Å
α 角
169.19
°
β 角
162.26
°
γ 角
20.82
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3(AlGa)4
Ta
3.00 · 27.3%
Al
4.00 · 36.4%
Ga
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2340
eV/atom
形成能
-0.0437
eV/atom
校正后总能量
-63.1380
eV
原始总能量
-63.1380
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
6.3963
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_15_spg47

分解产物

TaAl2Ga Ta2(AlGa)3 Ta3Ga2

计算时间

2024-04-11 17:01:58.731856

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: agm009784651).

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 agm009784651
data_agm009784651
_cell_length_a     14.73375
_cell_length_b     14.73375
_cell_length_c     14.73375
_cell_angle_alpha  169.19293
_cell_angle_beta   162.25511
_cell_angle_gamma  20.82235
_cell_volume       182.76189
_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 0.63763 0.13763 0.50000 1.00000
  Ta2 Ta 0.36237 0.86237 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.54573 0.54573 0.00000 1.00000
  Al2 Al 0.45427 0.45427 0.00000 1.00000
  Al3 Al 0.82351 0.32351 0.50000 1.00000
  Al4 Al 0.17649 0.67649 0.50000 1.00000
  Ga1 Ga 0.08802 0.58802 0.50000 1.00000
  Ga2 Ga 0.27320 0.27320 0.00000 1.00000
  Ga3 Ga 0.72680 0.72680 0.00000 1.00000
  Ga4 Ga 0.91198 0.41198 0.50000 1.00000
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