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Tb2AsS

Alexandria ALEX

Alex-ID: agm005665224 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Tb2AsS
Alex-ID
agm005665224
元素数
3
位点数
16
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
373.44
ų
晶胞参数 a
5.7093
Å
晶胞参数 b
5.7094
Å
晶胞参数 c
11.4563
Å
α 角
90.00
°
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
Tb2AsS
Tb
8.00 · 50.0%
As
4.00 · 25.0%
S
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-1.9685
eV/atom
校正后总能量
-103.6617
eV
原始总能量
-101.0079
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.3657
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_790_spg15

分解产物

Tb4AsS3 Tb3As2S

计算时间

2023-07-13 15:01:15.029096

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: agm005665224).

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 agm005665224
data_agm005665224
_cell_length_a     5.70931
_cell_length_b     5.70939
_cell_length_c     11.45626
_cell_angle_alpha  90.00037
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.43578
_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 0.75003 0.00010 0.87471 1.00000
  Tb2 Tb 0.24997 0.99990 0.12529 1.00000
  Tb3 Tb 0.75003 0.49990 0.62529 1.00000
  Tb4 Tb 0.24997 0.50010 0.37471 1.00000
  Tb5 Tb 0.75001 0.49989 0.12478 1.00000
  Tb6 Tb 0.24999 0.50011 0.87522 1.00000
  Tb7 Tb 0.75001 0.00011 0.37522 1.00000
  Tb8 Tb 0.24999 0.99989 0.62478 1.00000
  As1 As 0.25003 0.00009 0.37500 1.00000
  As2 As 0.74997 0.99991 0.62500 1.00000
  As3 As 0.25003 0.49991 0.12500 1.00000
  As4 As 0.74997 0.50009 0.87500 1.00000
  S1 S 0.24997 0.49988 0.62497 1.00000
  S2 S 0.75003 0.50012 0.37503 1.00000
  S3 S 0.24997 0.00012 0.87503 1.00000
  S4 S 0.75003 0.99988 0.12497 1.00000
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