导航

HEAS Data Platform · 材料科学计算数据库

LaCeTh2N4

Alexandria ALEX

Alex-ID: agm028069080 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LaCeTh2N4
Alex-ID
agm028069080
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
278.90
ų
晶胞参数 a
7.3337
Å
晶胞参数 b
7.3337
Å
晶胞参数 c
7.3337
Å
α 角
120.05
°
β 角
119.95
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaCeTh2N4
La
2.00 · 12.5%
Ce
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
0.0190
eV/atom
形成能
-1.6968
eV/atom
校正后总能量
-142.1805
eV
原始总能量
-142.1805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
12.1632
总磁矩
1.0040
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

LaThN2 CeTh2N3 Ce2ThN3

计算时间

2025-03-29 17:24:51

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: agm028069080).

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 agm028069080
data_agm028069080
_cell_length_a     7.33372
_cell_length_b     7.33372
_cell_length_c     7.33372
_cell_angle_alpha  120.05282
_cell_angle_beta   119.95043
_cell_angle_gamma  89.99721
_cell_volume       278.89905
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.50000 1.00000
  N1 N 0.23658 0.75153 0.48506 1.00000
  N2 N 0.76647 0.75153 0.01494 1.00000
  N3 N 0.23353 0.24847 0.98506 1.00000
  N4 N 0.76342 0.24847 0.51494 1.00000
  N5 N 0.24336 0.74529 0.00194 1.00000
  N6 N 0.24336 0.24142 0.49806 1.00000
  N7 N 0.75664 0.75858 0.50194 1.00000
  N8 N 0.75664 0.25471 0.99806 1.00000
获取直接链接