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Sr8Ta

Alexandria ALEX

Alex-ID: agm005502086 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr8Ta
Alex-ID
agm005502086
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
417.41
ų
晶胞参数 a
9.1447
Å
晶胞参数 b
9.1447
Å
晶胞参数 c
9.1447
Å
α 角
95.16
°
β 角
95.16
°
γ 角
145.10
°

组成

元素组成(原子分数)
组成信息
化学式
Sr8Ta
Sr
8.00 · 88.9%
Ta
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.4263
eV/atom
形成能
0.4263
eV/atom
校正后总能量
-21.5323
eV
原始总能量
-21.5323
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.6415
总磁矩
4.1528
μB

其他信息

原型 ID

AB8_0_spg139

分解产物

Ta Sr

计算时间

2023-03-19 15:37:55.449808

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: agm005502086).

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 agm005502086
data_agm005502086
_cell_length_a     9.14472
_cell_length_b     9.14472
_cell_length_c     9.14472
_cell_angle_alpha  95.15934
_cell_angle_beta   95.15934
_cell_angle_gamma  145.09966
_cell_volume       417.40676
_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 0.65175 0.34825 0.00000 1.00000
  Sr2 Sr 0.34825 0.65175 0.00000 1.00000
  Sr3 Sr 0.00000 0.67881 0.67881 1.00000
  Sr4 Sr 0.34825 0.34825 0.69650 1.00000
  Sr5 Sr 0.67881 0.00000 0.67881 1.00000
  Sr6 Sr 0.65175 0.65175 0.30350 1.00000
  Sr7 Sr 0.00000 0.32119 0.32119 1.00000
  Sr8 Sr 0.32119 0.00000 0.32119 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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