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Ac2LaPaN4

Alexandria ALEX

Alex-ID: agm004847876 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ac2LaPaN4
Alex-ID
agm004847876
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
148.85
ų
晶胞参数 a
3.7208
Å
晶胞参数 b
6.4523
Å
晶胞参数 c
6.5558
Å
α 角
108.96
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2LaPaN4
Ac
2.00 · 25.0%
La
1.00 · 12.5%
Pa
1.00 · 12.5%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0219
eV/atom
形成能
-1.5147
eV/atom
校正后总能量
-66.5702
eV
原始总能量
-66.5702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0477
eV
费米能级态密度
3.3128
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

Ac3La(PaN3)2 Ac5PaN6 La2PaN3

计算时间

2022-07-18 06:41:28.378374

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: agm004847876).

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 agm004847876
data_agm004847876
_cell_length_a     3.72076
_cell_length_b     6.45231
_cell_length_c     6.55580
_cell_angle_alpha  108.96138
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.84834
_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
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.21166 0.20382 1.00000
  N2 N 0.50000 0.78834 0.79618 1.00000
  N3 N 0.00000 0.22686 0.78901 1.00000
  N4 N 0.00000 0.77314 0.21099 1.00000
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