导航

HEAS Data Platform · 材料科学计算数据库

LaPa2IrN4

Alexandria ALEX

Alex-ID: agm004781985 · 空间群: Cmcm (#63)

基础信息

化学式
LaPa2IrN4
Alex-ID
agm004781985
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
245.07
ų
晶胞参数 a
3.5271
Å
晶胞参数 b
6.1458
Å
晶胞参数 c
11.8020
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.68
°

组成

元素组成(原子分数)
组成信息
化学式
LaPa2IrN4
La
2.00 · 12.5%
Pa
4.00 · 25.0%
Ir
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2445
eV/atom
形成能
-1.4127
eV/atom
校正后总能量
-151.7946
eV
原始总能量
-151.7946
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0679
eV
费米能级态密度
5.8217
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

LaIr3 La(PaN2)3

计算时间

2022-07-18 07:09:35.528329

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: agm004781985).

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 agm004781985
data_agm004781985
_cell_length_a     3.52713
_cell_length_b     6.14584
_cell_length_c     11.80195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.67559
_cell_volume       245.07364
_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 0.10517 0.21034 0.75000 1.00000
  La2 La 0.89483 0.78966 0.25000 1.00000
  Pa1 Pa 0.36884 0.73769 0.55841 1.00000
  Pa2 Pa 0.63116 0.26231 0.05841 1.00000
  Pa3 Pa 0.63116 0.26231 0.44159 1.00000
  Pa4 Pa 0.36884 0.73769 0.94159 1.00000
  Ir1 Ir 0.84223 0.68446 0.75000 1.00000
  Ir2 Ir 0.15777 0.31554 0.25000 1.00000
  N1 N 0.27201 0.54401 0.10540 1.00000
  N2 N 0.72799 0.45599 0.60540 1.00000
  N3 N 0.72799 0.45599 0.89460 1.00000
  N4 N 0.27201 0.54401 0.39460 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.45050 0.90099 0.75000 1.00000
  N8 N 0.54950 0.09901 0.25000 1.00000
获取直接链接