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LaTbS3

Alexandria ALEX

Alex-ID: agm003710110 · 空间群: P2_1/m (#11)

基础信息

化学式
LaTbS3
Alex-ID
agm003710110
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
254.15
ų
晶胞参数 a
4.0253
Å
晶胞参数 b
7.9884
Å
晶胞参数 c
7.9310
Å
α 角
94.77
°
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
LaTbS3
La
2.00 · 20.0%
Tb
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-2.5232
eV/atom
校正后总能量
-69.1163
eV
原始总能量
-65.1356
eV

电子结构

间接带隙
0.9100
eV
直接带隙
0.9100
eV
费米能级态密度
-0.0070
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5139_spg11

分解产物

La(TbS2)3 La2S3

计算时间

2022-04-18 00:47:50.828071

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: agm003710110).

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 agm003710110
data_agm003710110
_cell_length_a     4.02527
_cell_length_b     7.98843
_cell_length_c     7.93103
_cell_angle_alpha  94.76574
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99992
_cell_volume       254.14554
_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
  La1 La 0.25000 0.37630 0.22882 1.00000
  La2 La 0.75000 0.62370 0.77118 1.00000
  Tb1 Tb 0.25001 0.85242 0.32568 1.00000
  Tb2 Tb 0.74999 0.14758 0.67432 1.00000
  S1 S 0.75001 0.62732 0.38679 1.00000
  S2 S 0.24999 0.37268 0.61321 1.00000
  S3 S 0.74999 0.31840 0.97519 1.00000
  S4 S 0.25000 0.90669 0.67996 1.00000
  S5 S 0.25001 0.68160 0.02481 1.00000
  S6 S 0.75000 0.09331 0.32004 1.00000
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