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Ba(Te3As)4

Alexandria ALEX

Alex-ID: agm099428239 · 空间群: P1 (#1)

基础信息

化学式
Ba(Te3As)4
Alex-ID
agm099428239
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
659.10
ų
晶胞参数 a
8.0540
Å
晶胞参数 b
9.7442
Å
晶胞参数 c
8.6474
Å
α 角
85.49
°
β 角
80.51
°
γ 角
80.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(Te3As)4
Ba
1.00 · 5.9%
Te
12.00 · 70.6%
As
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.0966
eV/atom
形成能
-0.1232
eV/atom
校正后总能量
-60.3158
eV
原始总能量
-60.3158
eV

电子结构

间接带隙
0.7175
eV
直接带隙
0.7175
eV
费米能级态密度
-0.3342
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_1404_spg1

分解产物

Te3As2 BaTe Te

计算时间

2025-04-21 18:23:57

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: agm099428239).

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 agm099428239
data_agm099428239
_cell_length_a     8.05397
_cell_length_b     9.74424
_cell_length_c     8.64744
_cell_angle_alpha  85.48668
_cell_angle_beta   80.50935
_cell_angle_gamma  80.41546
_cell_volume       659.10032
_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 0.64017 0.70204 0.95365 1.00000
  Te1 Te 0.56674 0.01136 0.72368 1.00000
  Te2 Te 0.36796 0.94757 0.21448 1.00000
  Te3 Te 0.70196 0.44126 0.67801 1.00000
  Te4 Te 0.38174 0.50311 0.26443 1.00000
  Te5 Te 0.18202 0.79927 0.00289 1.00000
  Te6 Te 0.46288 0.68315 0.50754 1.00000
  Te7 Te 0.37607 0.35527 0.96690 1.00000
  Te8 Te 0.45943 0.25979 0.46926 1.00000
  Te9 Te 0.08311 0.67130 0.73517 1.00000
  Te10 Te 0.79027 0.71462 0.33037 1.00000
  Te11 Te 0.97631 0.24706 0.79371 1.00000
  Te12 Te 0.98283 0.27266 0.30054 1.00000
  As1 As 0.29757 0.06831 0.93489 1.00000
  As2 As 0.20272 0.12265 0.46315 1.00000
  As3 As 0.05596 0.45249 0.94359 1.00000
  As4 As 0.97227 0.49809 0.46774 1.00000
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