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La2Y(BrN)2

Alexandria ALEX

Alex-ID: agm004540901 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Y(BrN)2
Alex-ID
agm004540901
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
170.69
ų
晶胞参数 a
4.5244
Å
晶胞参数 b
4.5244
Å
晶胞参数 c
8.9311
Å
α 角
104.67
°
β 角
104.67
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Y(BrN)2
La
2.00 · 28.6%
Y
1.00 · 14.3%
Br
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2527
eV/atom
形成能
-1.5890
eV/atom
校正后总能量
-46.6917
eV
原始总能量
-46.6917
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1016
eV
费米能级态密度
1.6674
总磁矩
0.9574
μB

其他信息

原型 ID

AB2C2D2_1_spg139

分解产物

La2BrN La2Br3N YN

计算时间

2022-06-22 21:24:24.450830

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: agm004540901).

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 agm004540901
data_agm004540901
_cell_length_a     4.52444
_cell_length_b     4.52444
_cell_length_c     8.93108
_cell_angle_alpha  104.67272
_cell_angle_beta   104.67272
_cell_angle_gamma  90.00000
_cell_volume       170.69131
_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 0.40908 0.40908 0.81816 1.00000
  La2 La 0.59092 0.59092 0.18184 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.17791 0.17791 0.35581 1.00000
  Br2 Br 0.82209 0.82209 0.64419 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
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