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AcPaN3

Alexandria ALEX

Alex-ID: agm005778405 · 空间群: C2/m (#12)

基础信息

化学式
AcPaN3
Alex-ID
agm005778405
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
189.37
ų
晶胞参数 a
4.2465
Å
晶胞参数 b
7.0861
Å
晶胞参数 c
6.8138
Å
α 角
103.84
°
β 角
90.00
°
γ 角
107.44
°

组成

元素组成(原子分数)
组成信息
化学式
AcPaN3
Ac
2.00 · 20.0%
Pa
2.00 · 20.0%
N
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1068
eV/atom
形成能
-1.5030
eV/atom
校正后总能量
-89.9593
eV
原始总能量
-89.9593
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2694
eV
费米能级态密度
0.5277
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6847_spg12

分解产物

Ac(PaN2)3 AcN2 AcN

计算时间

2023-07-04 23:49:20.281234

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: agm005778405).

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 agm005778405
data_agm005778405
_cell_length_a     4.24646
_cell_length_b     7.08615
_cell_length_c     6.81383
_cell_angle_alpha  103.83909
_cell_angle_beta   90.00000
_cell_angle_gamma  107.43545
_cell_volume       189.36706
_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 0.63375 0.26750 0.35040 1.00000
  Ac2 Ac 0.36625 0.73250 0.64960 1.00000
  Pa1 Pa 0.85695 0.71390 0.11485 1.00000
  Pa2 Pa 0.14305 0.28610 0.88515 1.00000
  N1 N 0.82917 0.65834 0.41709 1.00000
  N2 N 0.31884 0.63769 0.00394 1.00000
  N3 N 0.97012 0.94024 0.89352 1.00000
  N4 N 0.17083 0.34166 0.58291 1.00000
  N5 N 0.02988 0.05976 0.10648 1.00000
  N6 N 0.68116 0.36231 0.99606 1.00000
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