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LaTbTmS3

Alexandria ALEX

Alex-ID: agm005035573 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LaTbTmS3
Alex-ID
agm005035573
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
295.31
ų
晶胞参数 a
3.9549
Å
晶胞参数 b
7.6306
Å
晶胞参数 c
10.0195
Å
α 角
102.41
°
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
LaTbTmS3
La
2.00 · 16.7%
Tb
2.00 · 16.7%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2115
eV/atom
形成能
-2.1711
eV/atom
校正后总能量
-78.8808
eV
原始总能量
-74.9001
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
7.4394
总磁矩
-0.7115
μB

其他信息

原型 ID

ABCD3_418_spg11

分解产物

LaTb4S5 Tb4TmS5 LaTmS2

计算时间

2022-07-07 08:33:46.755345

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: agm005035573).

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 agm005035573
data_agm005035573
_cell_length_a     3.95494
_cell_length_b     7.63062
_cell_length_c     10.01954
_cell_angle_alpha  102.40641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.31479
_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 0.18114 0.20574 1.00000
  La2 La 0.75000 0.81886 0.79426 1.00000
  Tb1 Tb 0.25000 0.18551 0.62172 1.00000
  Tb2 Tb 0.75000 0.81449 0.37828 1.00000
  Tm1 Tm 0.25000 0.66642 0.09296 1.00000
  Tm2 Tm 0.75000 0.33358 0.90704 1.00000
  S1 S 0.75000 0.90231 0.11244 1.00000
  S2 S 0.25000 0.09769 0.88756 1.00000
  S3 S 0.25000 0.80977 0.56623 1.00000
  S4 S 0.75000 0.19023 0.43377 1.00000
  S5 S 0.75000 0.47350 0.18024 1.00000
  S6 S 0.25000 0.52650 0.81976 1.00000
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