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LaNp5Ir3

Alexandria ALEX

Alex-ID: agm072265072 · 空间群: P1 (#1)

基础信息

化学式
LaNp5Ir3
Alex-ID
agm072265072
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
177.62
ų
晶胞参数 a
5.3807
Å
晶胞参数 b
5.5748
Å
晶胞参数 c
7.1384
Å
α 角
71.70
°
β 角
83.85
°
γ 角
61.04
°

组成

元素组成(原子分数)
组成信息
化学式
LaNp5Ir3
La
1.00 · 11.1%
Np
5.00 · 55.6%
Ir
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1933
eV/atom
形成能
-0.1348
eV/atom
校正后总能量
-97.4275
eV
原始总能量
-97.4275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
16.8333
总磁矩
2.3484
μB

其他信息

原型 ID

AB3C5_873_spg8

分解产物

NpIr Np LaIr

计算时间

2024-09-24 16:13:49.831503

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: agm072265072).

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 agm072265072
data_agm072265072
_cell_length_a     5.38071
_cell_length_b     5.57484
_cell_length_c     7.13836
_cell_angle_alpha  71.70312
_cell_angle_beta   83.84810
_cell_angle_gamma  61.03901
_cell_volume       177.61862
_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 0.72581 0.53292 0.48797 1.00000
  Np1 Np 0.02952 0.23133 0.88383 1.00000
  Np2 Np 0.71619 0.81657 0.97594 1.00000
  Np3 Np 0.32579 0.50989 0.90711 1.00000
  Np4 Np 0.72316 0.15057 0.15228 1.00000
  Np5 Np 0.41890 0.10068 0.66662 1.00000
  Ir1 Ir 0.22506 0.14179 0.28104 1.00000
  Ir2 Ir 0.24462 0.64259 0.25910 1.00000
  Ir3 Ir 0.01045 0.86099 0.58273 1.00000
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