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Ba3Ta2Se9

Alexandria ALEX

Alex-ID: agm005229666 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Ba3Ta2Se9
Alex-ID
agm005229666
元素数
3
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,679.11
ų
晶胞参数 a
7.4401
Å
晶胞参数 b
12.7081
Å
晶胞参数 c
17.8884
Å
α 角
90.00
°
β 角
96.90
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Ta2Se9
Ba
12.00 · 21.4%
Ta
8.00 · 14.3%
Se
36.00 · 64.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2782
eV/atom
校正后总能量
-315.1363
eV
原始总能量
-315.1363
eV

电子结构

间接带隙
1.2786
eV
直接带隙
1.2786
eV
费米能级态密度
-0.0026
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1683_spg14

分解产物

Ba3Ta2Se9

计算时间

2024-10-09 02:10:03

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: agm005229666).

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 agm005229666
data_agm005229666
_cell_length_a     7.44007
_cell_length_b     12.70814
_cell_length_c     17.88844
_cell_angle_alpha  90.00000
_cell_angle_beta   96.89516
_cell_angle_gamma  90.00000
_cell_volume       1679.11020
_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 0.76687 0.59281 0.91843 1.00000
  Ba2 Ba 0.23313 0.09281 0.58157 1.00000
  Ba3 Ba 0.23313 0.40719 0.08157 1.00000
  Ba4 Ba 0.76687 0.90719 0.41843 1.00000
  Ba5 Ba 0.73595 0.24506 0.75297 1.00000
  Ba6 Ba 0.26405 0.74506 0.74703 1.00000
  Ba7 Ba 0.26405 0.75494 0.24703 1.00000
  Ba8 Ba 0.73595 0.25494 0.25297 1.00000
  Ba9 Ba 0.24881 0.04927 0.91724 1.00000
  Ba10 Ba 0.75119 0.54927 0.58276 1.00000
  Ba11 Ba 0.75119 0.95073 0.08276 1.00000
  Ba12 Ba 0.24881 0.45073 0.41724 1.00000
  Ta1 Ta 0.20922 0.43262 0.84883 1.00000
  Ta2 Ta 0.79078 0.93262 0.65117 1.00000
  Ta3 Ta 0.79078 0.56738 0.15117 1.00000
  Ta4 Ta 0.20922 0.06738 0.34883 1.00000
  Ta5 Ta 0.27287 0.43296 0.65361 1.00000
  Ta6 Ta 0.72713 0.93296 0.84639 1.00000
  Ta7 Ta 0.72713 0.56704 0.34639 1.00000
  Ta8 Ta 0.27287 0.06704 0.15361 1.00000
  Se1 Se 0.22359 0.27024 0.75004 1.00000
  Se2 Se 0.77641 0.77024 0.74996 1.00000
  Se3 Se 0.77641 0.72976 0.24996 1.00000
  Se4 Se 0.22359 0.22976 0.25004 1.00000
  Se5 Se 0.43836 0.28024 0.87605 1.00000
  Se6 Se 0.56164 0.78024 0.62395 1.00000
  Se7 Se 0.56164 0.71976 0.12395 1.00000
  Se8 Se 0.43836 0.21976 0.37605 1.00000
  Se9 Se 0.47581 0.33669 0.57905 1.00000
  Se10 Se 0.52419 0.83669 0.92095 1.00000
  Se11 Se 0.52419 0.66331 0.42095 1.00000
  Se12 Se 0.47581 0.16331 0.07905 1.00000
  Se13 Se 0.50249 0.50344 0.75561 1.00000
  Se14 Se 0.49751 0.00344 0.74439 1.00000
  Se15 Se 0.49751 0.49656 0.24439 1.00000
  Se16 Se 0.50249 0.99656 0.25561 1.00000
  Se17 Se 0.32347 0.57062 0.93452 1.00000
  Se18 Se 0.67653 0.07062 0.56548 1.00000
  Se19 Se 0.67653 0.42938 0.06548 1.00000
  Se20 Se 0.32347 0.92938 0.43452 1.00000
  Se21 Se 0.00866 0.52397 0.74742 1.00000
  Se22 Se 0.99134 0.02397 0.75258 1.00000
  Se23 Se 0.99134 0.47603 0.25258 1.00000
  Se24 Se 0.00866 0.97603 0.24742 1.00000
  Se25 Se 0.97437 0.35664 0.91646 1.00000
  Se26 Se 0.02563 0.85664 0.58354 1.00000
  Se27 Se 0.02563 0.64336 0.08354 1.00000
  Se28 Se 0.97437 0.14336 0.41646 1.00000
  Se29 Se 0.00028 0.30972 0.61822 1.00000
  Se30 Se 0.99972 0.80972 0.88178 1.00000
  Se31 Se 0.99972 0.69028 0.38178 1.00000
  Se32 Se 0.00028 0.19028 0.11822 1.00000
  Se33 Se 0.19452 0.58523 0.57331 1.00000
  Se34 Se 0.80548 0.08523 0.92669 1.00000
  Se35 Se 0.80548 0.41477 0.42669 1.00000
  Se36 Se 0.19452 0.91477 0.07331 1.00000
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