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Zr2Ti5Ga3

Alexandria ALEX

Alex-ID: agm003345752 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Zr2Ti5Ga3
Alex-ID
agm003345752
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
374.51
ų
晶胞参数 a
5.5923
Å
晶胞参数 b
8.7805
Å
晶胞参数 c
8.7805
Å
α 角
70.64
°
β 角
71.43
°
γ 角
71.43
°

组成

元素组成（原子分数）
组成信息
化学式
Zr2Ti5Ga3
Zr
4.00 · 20.0%
Ti
10.00 · 50.0%
Ga
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.3066
eV/atom
形成能
-0.0952
eV/atom
校正后总能量
-133.2222
eV
原始总能量
-133.2222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
24.6347
总磁矩
0.0006
μB

其他信息

原型 ID

A2B3C5_104_spg72

分解产物

Ti3Ga Zr3Ti2Ga3 Ti

计算时间

2022-02-02 14:20:27.689302

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: agm003345752).

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 agm003345752
data_agm003345752
_cell_length_a     5.59225
_cell_length_b     8.78048
_cell_length_c     8.78048
_cell_angle_alpha  70.64368
_cell_angle_beta   71.43093
_cell_angle_gamma  71.43093
_cell_volume       374.51380
_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 0.13533 0.63978 0.08956 1.00000
  Zr2 Zr 0.63533 0.08956 0.63978 1.00000
  Zr3 Zr 0.86467 0.36022 0.91044 1.00000
  Zr4 Zr 0.36467 0.91044 0.36022 1.00000
  Ti1 Ti 0.34116 0.22831 0.08938 1.00000
  Ti2 Ti 0.84116 0.08938 0.22831 1.00000
  Ti3 Ti 0.65884 0.77169 0.91062 1.00000
  Ti4 Ti 0.15884 0.91062 0.77169 1.00000
  Ti5 Ti 0.56222 0.68778 0.68778 1.00000
  Ti6 Ti 0.43778 0.31222 0.31222 1.00000
  Ti7 Ti 0.75000 0.50000 0.50000 1.00000
  Ti8 Ti 0.25000 0.50000 0.50000 1.00000
  Ti9 Ti 0.93778 0.31222 0.31222 1.00000
  Ti10 Ti 0.06222 0.68778 0.68778 1.00000
  Ga1 Ga 0.40745 0.39765 0.78745 1.00000
  Ga2 Ga 0.90745 0.78745 0.39765 1.00000
  Ga3 Ga 0.59255 0.60235 0.21255 1.00000
  Ga4 Ga 0.09255 0.21255 0.60235 1.00000
  Ga5 Ga 0.25000 0.00000 0.00000 1.00000
  Ga6 Ga 0.75000 0.00000 0.00000 1.00000
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