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KNdBeO3

Alexandria ALEX

Alex-ID: agm005032011 · 空间群: P2_1/m (#11)

基础信息

化学式
KNdBeO3
Alex-ID
agm005032011
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
198.22
ų
晶胞参数 a
3.5171
Å
晶胞参数 b
7.7972
Å
晶胞参数 c
7.4513
Å
α 角
104.06
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KNdBeO3
K
2.00 · 16.7%
Nd
2.00 · 16.7%
Be
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1131
eV/atom
形成能
-2.8957
eV/atom
校正后总能量
-83.6991
eV
原始总能量
-79.4854
eV

电子结构

间接带隙
3.4548
eV
直接带隙
3.4871
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_45_spg11

分解产物

KNdO2 BeO

计算时间

2022-07-05 12:30:37.564667

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: agm005032011).

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 agm005032011
data_agm005032011
_cell_length_a     3.51705
_cell_length_b     7.79715
_cell_length_c     7.45125
_cell_angle_alpha  104.05763
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.21633
_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
  K1 K 0.75000 0.82448 0.79418 1.00000
  K2 K 0.25000 0.17552 0.20582 1.00000
  Nd1 Nd 0.25000 0.65211 0.17895 1.00000
  Nd2 Nd 0.75000 0.34789 0.82105 1.00000
  Be1 Be 0.25000 0.06014 0.60367 1.00000
  Be2 Be 0.75000 0.93986 0.39633 1.00000
  O1 O 0.25000 0.86848 0.47755 1.00000
  O2 O 0.75000 0.86451 0.18452 1.00000
  O3 O 0.75000 0.44438 0.14584 1.00000
  O4 O 0.75000 0.13152 0.52245 1.00000
  O5 O 0.25000 0.55562 0.85416 1.00000
  O6 O 0.25000 0.13549 0.81548 1.00000
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