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LaNO

Alexandria ALEX

Alex-ID: agm005702671 · 空间群: P2_1/c (#14)

基础信息

化学式
LaNO
Alex-ID
agm005702671
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
179.35
ų
晶胞参数 a
3.6043
Å
晶胞参数 b
7.0294
Å
晶胞参数 c
7.6470
Å
α 角
112.22
°
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
LaNO
La
4.00 · 33.3%
N
4.00 · 33.3%
O
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1086
eV/atom
形成能
-2.4422
eV/atom
校正后总能量
-100.6593
eV
原始总能量
-97.8501
eV

电子结构

间接带隙
0.0094
eV
直接带隙
0.1320
eV
费米能级态密度
4.4939
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10996_spg14

分解产物

LaN3O LaN2 La2O3

计算时间

2023-06-18 05:04:27.795183

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: agm005702671).

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 agm005702671
data_agm005702671
_cell_length_a     3.60429
_cell_length_b     7.02944
_cell_length_c     7.64700
_cell_angle_alpha  112.22249
_cell_angle_beta   90.00004
_cell_angle_gamma  89.99997
_cell_volume       179.35435
_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 0.77161 0.29487 0.28732 1.00000
  La2 La 0.27161 0.20513 0.71268 1.00000
  La3 La 0.22839 0.70513 0.71268 1.00000
  La4 La 0.72839 0.79487 0.28732 1.00000
  N1 N 0.39788 0.06102 0.98328 1.00000
  N2 N 0.89788 0.43898 0.01672 1.00000
  N3 N 0.60212 0.93898 0.01672 1.00000
  N4 N 0.10212 0.56102 0.98328 1.00000
  O1 O 0.73628 0.43156 0.62746 1.00000
  O2 O 0.23628 0.06844 0.37254 1.00000
  O3 O 0.26372 0.56844 0.37254 1.00000
  O4 O 0.76372 0.93156 0.62746 1.00000
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