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PaCoN2

Alexandria ALEX

Alex-ID: agm005779458 · 空间群: P2_1/c (#14)

基础信息

化学式
PaCoN2
Alex-ID
agm005779458
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
189.63
ų
晶胞参数 a
5.8229
Å
晶胞参数 b
5.6809
Å
晶胞参数 c
5.8956
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.51
°

组成

元素组成(原子分数)
组成信息
化学式
PaCoN2
Pa
4.00 · 25.0%
Co
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1496
eV/atom
形成能
-1.1776
eV/atom
校正后总能量
-148.9510
eV
原始总能量
-148.9510
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
9.9468
总磁矩
3.7899
μB

其他信息

原型 ID

ABC2_712_spg14

分解产物

Pa7CoN12 CoN Co

计算时间

2023-07-13 02:38:44.312097

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: agm005779458).

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 agm005779458
data_agm005779458
_cell_length_a     5.82294
_cell_length_b     5.68095
_cell_length_c     5.89562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.50814
_cell_volume       189.63093
_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
  Pa1 Pa 0.80192 0.20119 0.43343 1.00000
  Pa2 Pa 0.69808 0.79881 0.93343 1.00000
  Pa3 Pa 0.19808 0.79881 0.56657 1.00000
  Pa4 Pa 0.30192 0.20119 0.06657 1.00000
  Co1 Co 0.66886 0.66749 0.39798 1.00000
  Co2 Co 0.83114 0.33251 0.89798 1.00000
  Co3 Co 0.33114 0.33251 0.60202 1.00000
  Co4 Co 0.16886 0.66749 0.10202 1.00000
  N1 N 0.98204 0.89309 0.24657 1.00000
  N2 N 0.51796 0.10691 0.74657 1.00000
  N3 N 0.01796 0.10691 0.75343 1.00000
  N4 N 0.48204 0.89309 0.25343 1.00000
  N5 N 0.16834 0.42849 0.35024 1.00000
  N6 N 0.33166 0.57151 0.85024 1.00000
  N7 N 0.83166 0.57151 0.64976 1.00000
  N8 N 0.66834 0.42849 0.14976 1.00000
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