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Ba2AcZnTe5

Alexandria ALEX

Alex-ID: agm005160253 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2AcZnTe5
Alex-ID
agm005160253
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
690.42
ų
晶胞参数 a
4.7342
Å
晶胞参数 b
10.1884
Å
晶胞参数 c
14.7167
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2AcZnTe5
Ba
4.00 · 22.2%
Ac
2.00 · 11.1%
Zn
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1069
eV/atom
形成能
-1.2650
eV/atom
校正后总能量
-72.6515
eV
原始总能量
-72.6515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
8.7671
总磁矩
1.3453
μB

其他信息

原型 ID

ABC2D5_337_spg36

分解产物

AcTe2 BaTe ZnTe

计算时间

2023-01-19 23:42:55.013266

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: agm005160253).

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 agm005160253
data_agm005160253
_cell_length_a     4.73420
_cell_length_b     10.18836
_cell_length_c     14.71673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.43451
_cell_volume       690.41923
_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 0.87414 0.74828 0.85391 1.00000
  Ba2 Ba 0.11376 0.22753 0.68937 1.00000
  Ba3 Ba 0.12586 0.25172 0.35391 1.00000
  Ba4 Ba 0.88624 0.77247 0.18937 1.00000
  Ac1 Ac 0.82016 0.64031 0.52562 1.00000
  Ac2 Ac 0.17984 0.35969 0.02562 1.00000
  Zn1 Zn 0.54002 0.08003 0.91956 1.00000
  Zn2 Zn 0.45998 0.91997 0.41956 1.00000
  Te1 Te 0.34247 0.68494 0.02487 1.00000
  Te2 Te 0.67410 0.34820 0.86265 1.00000
  Te3 Te 0.48594 0.97187 0.75309 1.00000
  Te4 Te 0.31642 0.63283 0.68554 1.00000
  Te5 Te 0.98657 0.97314 0.50936 1.00000
  Te6 Te 0.65753 0.31506 0.52487 1.00000
  Te7 Te 0.32590 0.65180 0.36265 1.00000
  Te8 Te 0.51406 0.02813 0.25309 1.00000
  Te9 Te 0.68358 0.36717 0.18554 1.00000
  Te10 Te 0.01343 0.02686 0.00936 1.00000
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