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LaNdYSbO7

Alexandria ALEX

Alex-ID: agm011291997 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LaNdYSbO7
Alex-ID
agm011291997
元素数
5
位点数
22
空间群
Imma (#74)
晶系
orthorhombic
体积
324.06
ų
晶胞参数 a
7.7042
Å
晶胞参数 b
7.7042
Å
晶胞参数 c
7.7042
Å
α 角
120.23
°
β 角
119.46
°
γ 角
90.26
°

组成

元素组成（原子分数）
组成信息
化学式
LaNdYSbO7
La
2.00 · 9.1%
Nd
2.00 · 9.1%
Y
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-3.3683
eV/atom
校正后总能量
-184.0872
eV
原始总能量
-174.2551
eV

电子结构

间接带隙
2.7473
eV
直接带隙
2.8860
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE7_8_spg74

分解产物

Y3SbO7 La2YSbO7 Nd3SbO7

计算时间

2025-01-06 19:35:54

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: agm011291997).

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 agm011291997
data_agm011291997
_cell_length_a     7.70420
_cell_length_b     7.70420
_cell_length_c     7.70420
_cell_angle_alpha  120.23302
_cell_angle_beta   119.46463
_cell_angle_gamma  90.26333
_cell_volume       324.06342
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.39177 0.14177 0.25000 1.00000
  O2 O 0.60823 0.85823 0.75000 1.00000
  O3 O 0.19138 0.44138 0.75000 1.00000
  O4 O 0.88176 0.13176 0.75000 1.00000
  O5 O 0.39697 0.18355 0.82989 1.00000
  O6 O 0.85367 0.56709 0.67011 1.00000
  O7 O 0.39697 0.56709 0.21342 1.00000
  O8 O 0.85367 0.18355 0.28658 1.00000
  O9 O 0.80862 0.55862 0.25000 1.00000
  O10 O 0.11824 0.86824 0.25000 1.00000
  O11 O 0.60303 0.81645 0.17011 1.00000
  O12 O 0.14633 0.43291 0.32989 1.00000
  O13 O 0.60303 0.43291 0.78658 1.00000
  O14 O 0.14633 0.81645 0.71342 1.00000
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