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ZrTaGa2

Alexandria ALEX

Alex-ID: agm003620249 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
ZrTaGa2
Alex-ID
agm003620249
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
289.32
ų
晶胞参数 a
3.7091
Å
晶胞参数 b
7.3748
Å
晶胞参数 c
10.5767
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZrTaGa2
Zr
4.00 · 25.0%
Ta
4.00 · 25.0%
Ga
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0793
eV/atom
形成能
-0.4037
eV/atom
校正后总能量
-112.2963
eV
原始总能量
-112.2963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0279
eV
费米能级态密度
7.7477
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_187_spg62

分解产物

Zr2Ga3 Zr2Ta3Ga4 Ta3Ga2

计算时间

2022-04-14 10:51:21.457819

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: agm003620249).

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 agm003620249
data_agm003620249
_cell_length_a     3.70912
_cell_length_b     7.37484
_cell_length_c     10.57672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.31712
_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
  Zr1 Zr 0.75000 0.72969 0.30006 1.00000
  Zr2 Zr 0.75000 0.22969 0.19994 1.00000
  Zr3 Zr 0.25000 0.27031 0.69994 1.00000
  Zr4 Zr 0.25000 0.77031 0.80006 1.00000
  Ta1 Ta 0.25000 0.04974 0.40665 1.00000
  Ta2 Ta 0.75000 0.95026 0.59335 1.00000
  Ta3 Ta 0.25000 0.54974 0.09335 1.00000
  Ta4 Ta 0.75000 0.45026 0.90665 1.00000
  Ga1 Ga 0.75000 0.79568 0.01246 1.00000
  Ga2 Ga 0.25000 0.20432 0.98754 1.00000
  Ga3 Ga 0.75000 0.29568 0.48754 1.00000
  Ga4 Ga 0.25000 0.70432 0.51246 1.00000
  Ga5 Ga 0.75000 0.06891 0.84198 1.00000
  Ga6 Ga 0.25000 0.43109 0.34198 1.00000
  Ga7 Ga 0.75000 0.56891 0.65802 1.00000
  Ga8 Ga 0.25000 0.93109 0.15802 1.00000
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