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LaDy2SbO8

Alexandria ALEX

Alex-ID: agm004904239 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
LaDy2SbO8
Alex-ID
agm004904239
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
163.78
ų
晶胞参数 a
4.1868
Å
晶胞参数 b
5.2838
Å
晶胞参数 c
7.4183
Å
α 角
90.00
°
β 角
90.00
°
γ 角
93.62
°

组成

元素组成（原子分数）
组成信息
化学式
LaDy2SbO8
La
1.00 · 8.3%
Dy
2.00 · 16.7%
Sb
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2266
eV/atom
形成能
-2.9405
eV/atom
校正后总能量
-93.2086
eV
原始总能量
-87.5903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0379
eV
费米能级态密度
6.1811
总磁矩
2.0201
μB

其他信息

原型 ID

ABC2D8_437_spg47

分解产物

Dy3SbO7 LaO3 LaSbO4

计算时间

2023-01-09 05:25:04.871777

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: agm004904239).

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 agm004904239
data_agm004904239
_cell_length_a     4.18683
_cell_length_b     5.28376
_cell_length_c     7.41827
_cell_angle_alpha  89.99724
_cell_angle_beta   89.99616
_cell_angle_gamma  93.61873
_cell_volume       163.78110
_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 0.50000 1.00000
  Dy1 Dy 0.49994 0.49996 0.75831 1.00000
  Dy2 Dy 0.50006 0.50004 0.24169 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05920 0.75448 0.20908 1.00000
  O2 O 0.58468 0.78517 0.99996 1.00000
  O3 O 0.94076 0.24552 0.20907 1.00000
  O4 O 0.94080 0.24552 0.79092 1.00000
  O5 O 0.41532 0.21483 0.00004 1.00000
  O6 O 0.05924 0.75448 0.79093 1.00000
  O7 O 0.51292 0.73824 0.50001 1.00000
  O8 O 0.48708 0.26176 0.49999 1.00000
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