导航

HEAS Data Platform · 材料科学计算数据库

Tb4Sn2Se5O4

Alexandria ALEX

Alex-ID: agm009602148 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Tb4Sn2Se5O4
Alex-ID
agm009602148
元素数
4
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
319.73
ų
晶胞参数 a
3.9781
Å
晶胞参数 b
7.9891
Å
晶胞参数 c
10.4456
Å
α 角
100.72
°
β 角
101.19
°
γ 角
90.12
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Sn2Se5O4
Tb
4.00 · 26.7%
Sn
2.00 · 13.3%
Se
5.00 · 33.3%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
-2.3119
eV/atom
校正后总能量
-98.4986
eV
原始总能量
-95.6894
eV

电子结构

间接带隙
1.1232
eV
直接带隙
1.1930
eV
费米能级态密度
-0.0052
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C4D5_9_spg1

分解产物

Tb2SeO2 SnSe2 SnSe

计算时间

2024-05-05 00:42:29.232309

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: agm009602148).

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 agm009602148
data_agm009602148
_cell_length_a     3.97810
_cell_length_b     7.98910
_cell_length_c     10.44560
_cell_angle_alpha  100.72226
_cell_angle_beta   101.18709
_cell_angle_gamma  90.11803
_cell_volume       319.73107
_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
  Tb1 Tb 0.79326 0.41910 0.61986 1.00000
  Tb2 Tb 0.79056 0.91808 0.61221 1.00000
  Tb3 Tb 0.17685 0.60899 0.39479 1.00000
  Tb4 Tb 0.18104 0.12122 0.39682 1.00000
  Sn1 Sn 0.50888 0.65641 0.00095 1.00000
  Sn2 Sn 0.86466 0.14114 0.01539 1.00000
  Se1 Se 0.59577 0.31149 0.22436 1.00000
  Se2 Se 0.60366 0.82645 0.23414 1.00000
  Se3 Se 0.37022 0.72615 0.76797 1.00000
  Se4 Se 0.38151 0.17446 0.78388 1.00000
  Se5 Se 0.97267 0.44752 0.93366 1.00000
  O1 O 0.23933 0.39147 0.50984 1.00000
  O2 O 0.23273 0.88686 0.49710 1.00000
  O3 O 0.73483 0.63672 0.50359 1.00000
  O4 O 0.73802 0.14195 0.50544 1.00000
获取直接链接