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Sr2TaZn

Alexandria ALEX

Alex-ID: agm002905554 · 空间群: I-42d (#122)

基础信息

化学式
Sr2TaZn
Alex-ID
agm002905554
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
219.03
ų
晶胞参数 a
4.4348
Å
晶胞参数 b
4.4348
Å
晶胞参数 c
11.5699
Å
α 角
78.95
°
β 角
78.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2TaZn
Sr
4.00 · 50.0%
Zn
2.00 · 25.0%
Ta
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.2350
eV/atom
形成能
1.1353
eV/atom
校正后总能量
-23.9375
eV
原始总能量
-23.9375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
6.3591
总磁矩
1.8379
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Sr2Zn Ta

计算时间

2016-12-17 21:21:48

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: agm002905554).

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 agm002905554
data_agm002905554
_cell_length_a     4.43479
_cell_length_b     4.43479
_cell_length_c     11.56985
_cell_angle_alpha  78.95073
_cell_angle_beta   78.95073
_cell_angle_gamma  90.00000
_cell_volume       219.03129
_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
  Sr1 Sr 0.61721 0.12500 0.25000 1.00000
  Sr2 Sr 0.13279 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.38279 0.75000 1.00000
  Sr4 Sr 0.87500 0.86721 0.75000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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