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AcLaPN4

Alexandria ALEX

Alex-ID: agm062392294 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
AcLaPN4
Alex-ID
agm062392294
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
220.34
ų
晶胞参数 a
5.7355
Å
晶胞参数 b
5.5807
Å
晶胞参数 c
7.2966
Å
α 角
70.64
°
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
AcLaPN4
Ac
2.00 · 14.3%
La
2.00 · 14.3%
P
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0412
eV/atom
形成能
-1.2189
eV/atom
校正后总能量
-109.5759
eV
原始总能量
-109.5759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
9.2003
总磁矩
2.0767
μB

其他信息

原型 ID

ABCD4_43_spg11

分解产物

AcLa2PN5 Ac3(PN3)2 La2PN4 N2

计算时间

2024-11-02 04:43:52.381823

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: agm062392294).

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 agm062392294
data_agm062392294
_cell_length_a     5.73546
_cell_length_b     5.58073
_cell_length_c     7.29659
_cell_angle_alpha  70.64004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.34376
_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 0.75000 0.19952 0.07347 1.00000
  Ac2 Ac 0.25000 0.80048 0.92653 1.00000
  La1 La 0.75000 0.30307 0.52893 1.00000
  La2 La 0.25000 0.69693 0.47107 1.00000
  P1 P 0.75000 0.73164 0.70786 1.00000
  P2 P 0.25000 0.26836 0.29214 1.00000
  N1 N 0.48136 0.45362 0.24033 1.00000
  N2 N 0.98136 0.54638 0.75967 1.00000
  N3 N 0.51864 0.54638 0.75967 1.00000
  N4 N 0.01864 0.45362 0.24033 1.00000
  N5 N 0.75000 0.93449 0.83022 1.00000
  N6 N 0.25000 0.06551 0.16978 1.00000
  N7 N 0.75000 0.87023 0.46724 1.00000
  N8 N 0.25000 0.12977 0.53276 1.00000
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