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BaZn3In2

Alexandria ALEX

Alex-ID: agm020176580 · 空间群: C2/m (#12)

基础信息

化学式
BaZn3In2
Alex-ID
agm020176580
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
302.68
ų
晶胞参数 a
8.9144
Å
晶胞参数 b
8.9144
Å
晶胞参数 c
8.1036
Å
α 角
66.88
°
β 角
113.12
°
γ 角
149.02
°

组成

元素组成(原子分数)
组成信息
化学式
BaZn3In2
Ba
2.00 · 16.7%
Zn
6.00 · 50.0%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0958
eV/atom
形成能
-0.1827
eV/atom
校正后总能量
-24.7863
eV
原始总能量
-24.7863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
4.0413
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_183_spg12

分解产物

BaZnIn3 Ba4Zn51 BaIn2

计算时间

2025-04-14 15:10:25

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: agm020176580).

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 agm020176580
data_agm020176580
_cell_length_a     8.91436
_cell_length_b     8.91436
_cell_length_c     8.10355
_cell_angle_alpha  66.88405
_cell_angle_beta   113.11595
_cell_angle_gamma  149.02406
_cell_volume       302.68016
_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
  Ba1 Ba 0.84611 0.15389 0.40559 1.00000
  Ba2 Ba 0.15389 0.84611 0.59441 1.00000
  Zn1 Zn 0.30782 0.69218 0.04288 1.00000
  Zn2 Zn 0.99483 0.00517 0.15503 1.00000
  Zn3 Zn 0.58579 0.41421 0.13037 1.00000
  Zn4 Zn 0.41421 0.58579 0.86963 1.00000
  Zn5 Zn 0.00517 0.99483 0.84497 1.00000
  Zn6 Zn 0.69218 0.30782 0.95712 1.00000
  In1 In 0.47368 0.52632 0.30155 1.00000
  In2 In 0.52632 0.47368 0.69845 1.00000
  In3 In 0.82188 0.17812 0.83875 1.00000
  In4 In 0.17812 0.82188 0.16125 1.00000
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