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NdErAl2O6

Alexandria ALEX

Alex-ID: agm066089673 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
NdErAl2O6
Alex-ID
agm066089673
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
105.99
ų
晶胞参数 a
5.2897
Å
晶胞参数 b
5.2897
Å
晶胞参数 c
5.2897
Å
α 角
60.56
°
β 角
60.56
°
γ 角
60.56
°

组成

元素组成（原子分数）
组成信息
化学式
NdErAl2O6
Nd
1.00 · 10.0%
Er
1.00 · 10.0%
Al
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0387
eV/atom
形成能
-3.6906
eV/atom
校正后总能量
-83.4816
eV
原始总能量
-79.2679
eV

电子结构

间接带隙
5.0530
eV
直接带隙
5.0530
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_17_spg2

分解产物

NdAlO3 Er3Al5O12 Er2O3

计算时间

2024-10-28 14:08:54

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: agm066089673).

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 agm066089673
data_agm066089673
_cell_length_a     5.28966
_cell_length_b     5.28966
_cell_length_c     5.28966
_cell_angle_alpha  60.56307
_cell_angle_beta   60.56307
_cell_angle_gamma  60.56307
_cell_volume       105.98840
_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
  Nd1 Nd 0.23206 0.23206 0.23206 1.00000
  Er1 Er 0.72312 0.72312 0.72312 1.00000
  Al1 Al 0.48369 0.48369 0.48369 1.00000
  Al2 Al 0.98363 0.98363 0.98363 1.00000
  O1 O 0.31234 0.15808 0.73572 1.00000
  O2 O 0.73572 0.31234 0.15808 1.00000
  O3 O 0.15808 0.73572 0.31234 1.00000
  O4 O 0.67594 0.79392 0.24270 1.00000
  O5 O 0.24270 0.67594 0.79392 1.00000
  O6 O 0.79392 0.24270 0.67594 1.00000
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