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LaSO4

Alexandria ALEX

Alex-ID: agm003740802 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
LaSO4
Alex-ID
agm003740802
元素数
3
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
181.01
ų
晶胞参数 a
6.1974
Å
晶胞参数 b
6.1974
Å
晶胞参数 c
6.1974
Å
α 角
105.98
°
β 角
105.98
°
γ 角
116.71
°

组成

元素组成（原子分数）
组成信息
化学式
LaSO4
La
2.00 · 16.7%
S
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4784
eV/atom
形成能
-2.4883
eV/atom
校正后总能量
-87.6346
eV
原始总能量
-80.6893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.3986
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1184_spg141

分解产物

La2SO6 La2(SO4)3 S8O

计算时间

2022-04-18 19:43:58.332385

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: agm003740802).

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 agm003740802
data_agm003740802
_cell_length_a     6.19740
_cell_length_b     6.19740
_cell_length_c     6.19740
_cell_angle_alpha  105.97619
_cell_angle_beta   105.97619
_cell_angle_gamma  116.71317
_cell_volume       181.01194
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24165 0.90736 0.33429 1.00000
  O2 O 0.57307 0.90736 0.66571 1.00000
  O3 O 0.65736 0.82307 0.16571 1.00000
  O4 O 0.50835 0.34264 0.16571 1.00000
  O5 O 0.65736 0.49165 0.83429 1.00000
  O6 O 0.09264 0.42693 0.33429 1.00000
  O7 O 0.17693 0.34264 0.83429 1.00000
  O8 O 0.09264 0.75835 0.66571 1.00000
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