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AcPm5N6

Alexandria ALEX

Alex-ID: agm006129802 · 空间群: C2/m (#12)

基础信息

化学式
AcPm5N6
Alex-ID
agm006129802
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
209.29
ų
晶胞参数 a
6.3448
Å
晶胞参数 b
6.3547
Å
晶胞参数 c
6.3558
Å
α 角
60.01
°
β 角
80.42
°
γ 角
70.56
°

组成

元素组成(原子分数)
组成信息
化学式
AcPm5N6
Ac
1.00 · 8.3%
N
6.00 · 50.0%
Pm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0335
eV/atom
形成能
-1.5317
eV/atom
校正后总能量
-93.9572
eV
原始总能量
-93.9572
eV

电子结构

间接带隙
0.0049
eV
直接带隙
0.0049
eV
费米能级态密度
1.2292
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

PmN AcN

计算时间

2023-09-02 18:53:30.375201

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: agm006129802).

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 agm006129802
data_agm006129802
_cell_length_a     6.34485
_cell_length_b     6.35467
_cell_length_c     6.35582
_cell_angle_alpha  60.00594
_cell_angle_beta   80.42087
_cell_angle_gamma  70.55640
_cell_volume       209.28605
_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 0.00000 0.00000 0.00000 1.00000
  N1 N 0.74471 0.08524 0.34439 1.00000
  N2 N 0.25529 0.57036 0.34439 1.00000
  N3 N 0.25327 0.26073 1.00000 1.00000
  N4 N 0.74673 0.73927 0.00000 1.00000
  N5 N 0.74471 0.42964 0.65561 1.00000
  N6 N 0.25529 0.91476 0.65561 1.00000
  Pm1 Pm 0.50000 0.16958 0.66085 1.00000
  Pm2 Pm 1.00000 0.33393 0.33215 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.66607 0.66785 1.00000
  Pm5 Pm 0.50000 0.83042 0.33915 1.00000
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