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La2Ta2S2O5

Alexandria ALEX

Alex-ID: agm002298385 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Ta2S2O5
Alex-ID
agm002298385
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
188.88
ų
晶胞参数 a
4.0781
Å
晶胞参数 b
4.0781
Å
晶胞参数 c
11.7179
Å
α 角
100.02
°
β 角
100.02
°
γ 角
89.98
°

组成

元素组成（原子分数）
组成信息
化学式
La2Ta2S2O5
S
2.00 · 18.2%
La
2.00 · 18.2%
O
5.00 · 45.5%
Ta
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0914
eV/atom
形成能
-3.1038
eV/atom
校正后总能量
-100.7478
eV
原始总能量
-95.9095
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
5.6507
总磁矩
0.5057
μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Ta3S2 La6Ta5S16 La2SO2 LaTaO4

计算时间

2023-03-29 15:25:59.449398

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: agm002298385).

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 agm002298385
data_agm002298385
_cell_length_a     4.07810
_cell_length_b     4.07810
_cell_length_c     11.71792
_cell_angle_alpha  100.02459
_cell_angle_beta   100.02459
_cell_angle_gamma  89.98482
_cell_volume       188.88433
_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
  S1 S 0.20050 0.20050 0.40195 1.00000
  S2 S 0.79950 0.79950 0.59805 1.00000
  La1 La 0.33427 0.33427 0.66803 1.00000
  La2 La 0.66573 0.66573 0.33197 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.09407 0.59410 0.18828 1.00000
  O3 O 0.40590 0.90593 0.81172 1.00000
  O4 O 0.59410 0.09407 0.18828 1.00000
  O5 O 0.90593 0.40590 0.81172 1.00000
  Ta1 Ta 0.08382 0.08382 0.16794 1.00000
  Ta2 Ta 0.91618 0.91618 0.83206 1.00000
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