导航

HEAS Data Platform · 材料科学计算数据库

LiYTh2N4

Alexandria ALEX

Alex-ID: agm004776971 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LiYTh2N4
Alex-ID
agm004776971
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
249.07
ų
晶胞参数 a
3.6050
Å
晶胞参数 b
6.1113
Å
晶胞参数 c
11.8316
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.15
°

组成

元素组成（原子分数）
组成信息
化学式
LiYTh2N4
Li
2.00 · 12.5%
Y
2.00 · 12.5%
Th
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1609
eV/atom
形成能
-1.4861
eV/atom
校正后总能量
-133.8406
eV
原始总能量
-133.8406
eV

电子结构

间接带隙
0.9473
eV
直接带隙
1.1715
eV
费米能级态密度
-0.0812
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

Li2ThN2 Th3N4 YN

计算时间

2022-07-16 23:26:29.728537

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: agm004776971).

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 agm004776971
data_agm004776971
_cell_length_a     3.60504
_cell_length_b     6.11128
_cell_length_c     11.83161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.15453
_cell_volume       249.07070
_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 0.83730 0.67461 0.75000 1.00000
  Li2 Li 0.16270 0.32539 0.25000 1.00000
  Y1 Y 0.10049 0.20098 0.75000 1.00000
  Y2 Y 0.89951 0.79902 0.25000 1.00000
  Th1 Th 0.36871 0.73742 0.56116 1.00000
  Th2 Th 0.63129 0.26258 0.06116 1.00000
  Th3 Th 0.63129 0.26258 0.43884 1.00000
  Th4 Th 0.36871 0.73742 0.93884 1.00000
  N1 N 0.26178 0.52355 0.11611 1.00000
  N2 N 0.73822 0.47645 0.61611 1.00000
  N3 N 0.73822 0.47645 0.88389 1.00000
  N4 N 0.26178 0.52355 0.38389 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.46266 0.92533 0.75000 1.00000
  N8 N 0.53734 0.07467 0.25000 1.00000
获取直接链接