LiPrNdSbO6

Alexandria ALEX

Alex-ID: agm011296789 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiPrNdSbO6

Alex-ID

agm011296789

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

260.28

Å³

晶胞参数 a

5.5747

晶胞参数 b

5.8560

晶胞参数 c

7.9738

α 角

89.96

β 角

89.12

γ 角

89.90

组成

元素组成（原子分数）

组成信息

化学式

LiPrNdSbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0025

eV/atom

形成能

-3.0033

eV/atom

校正后总能量

-150.7492

原始总能量

-142.3217

电子结构

间接带隙

3.8994

直接带隙

4.1524

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDE6_47_spg2

分解产物

Nd3SbO7 LiPr2SbO6 Li3SbO4

计算时间

2024-04-07 14:31:44

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: agm011296789).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011296789
data_agm011296789
_cell_length_a     5.57468
_cell_length_b     5.85598
_cell_length_c     7.97379
_cell_angle_alpha  89.96489
_cell_angle_beta   89.11895
_cell_angle_gamma  89.89838
_cell_volume       260.27518
_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
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.98193 0.06231 0.24836 1.00000
  Pr2 Pr 0.01807 0.93769 0.75164 1.00000
  Nd1 Nd 0.51842 0.56259 0.25143 1.00000
  Nd2 Nd 0.48158 0.43741 0.74857 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.10760 0.46364 0.25982 1.00000
  O2 O 0.20868 0.18851 0.95036 1.00000
  O3 O 0.18546 0.21447 0.55803 1.00000
  O4 O 0.31687 0.71310 0.94152 1.00000
  O5 O 0.29113 0.68706 0.55154 1.00000
  O6 O 0.39654 0.96023 0.24056 1.00000
  O7 O 0.60346 0.03977 0.75944 1.00000
  O8 O 0.70887 0.31294 0.44846 1.00000
  O9 O 0.68313 0.28690 0.05848 1.00000
  O10 O 0.81454 0.78553 0.44197 1.00000
  O11 O 0.79132 0.81149 0.04964 1.00000
  O12 O 0.89240 0.53636 0.74018 1.00000

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