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BaTa2S7

Alexandria ALEX

Alex-ID: agm003508364 · 空间群: Cmmm (#65)

基础信息

化学式
BaTa2S7
Alex-ID
agm003508364
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
230.60
ų
晶胞参数 a
4.8159
Å
晶胞参数 b
7.3728
Å
晶胞参数 c
7.3728
Å
α 角
118.25
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaTa2S7
Ba
1.00 · 10.0%
Ta
2.00 · 20.0%
S
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.2422
eV/atom
形成能
-1.3222
eV/atom
校正后总能量
-67.7423
eV
原始总能量
-63.0980
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
5.5330
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C7_257_spg65

分解产物

TaS3 Ba17(Ta5S21)2 BaS18

计算时间

2022-03-13 08:28:58.458996

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: agm003508364).

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 agm003508364
data_agm003508364
_cell_length_a     4.81595
_cell_length_b     7.37280
_cell_length_c     7.37282
_cell_angle_alpha  118.25078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.60376
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.69947 0.30053 1.00000
  Ta2 Ta 0.50000 0.30053 0.69947 1.00000
  S1 S 0.00000 0.70830 0.29169 1.00000
  S2 S 0.00000 0.29170 0.70831 1.00000
  S3 S 0.50000 0.05677 0.32210 1.00000
  S4 S 0.50000 0.94323 0.67790 1.00000
  S5 S 0.50000 0.32210 0.05677 1.00000
  S6 S 0.50000 0.67790 0.94323 1.00000
  S7 S 0.50000 0.50000 0.50000 1.00000
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