导航

HEAS Data Platform · 材料科学计算数据库

Ac3Pm2N4

Alexandria ALEX

Alex-ID: agm005694792 · 空间群: P-3m1 (#164)

基础信息

化学式
Ac3Pm2N4
Alex-ID
agm005694792
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
195.29
ų
晶胞参数 a
3.7554
Å
晶胞参数 b
3.7554
Å
晶胞参数 c
15.9894
Å
α 角
90.04
°
β 角
89.96
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Pm2N4
Ac
3.00 · 33.3%
Pm
2.00 · 22.2%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0441
eV/atom
形成能
-1.2462
eV/atom
校正后总能量
-64.8526
eV
原始总能量
-64.8525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7537
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Ac PmN AcN

计算时间

2023-06-27 19:20:33.711269

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: agm005694792).

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 agm005694792
data_agm005694792
_cell_length_a     3.75543
_cell_length_b     3.75543
_cell_length_c     15.98935
_cell_angle_alpha  90.03942
_cell_angle_beta   89.96057
_cell_angle_gamma  119.99898
_cell_volume       195.29259
_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 0.66591 0.33408 0.37567 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.33409 0.66592 0.62433 1.00000
  Pm1 Pm 0.66706 0.33294 0.81212 1.00000
  Pm2 Pm 0.33294 0.66706 0.18788 1.00000
  N1 N 0.33357 0.66643 0.89182 1.00000
  N2 N 0.99937 0.00063 0.29313 1.00000
  N3 N 0.00063 0.99937 0.70687 1.00000
  N4 N 0.66643 0.33357 0.10818 1.00000
获取直接链接