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Ce3Pm(MoN3)2

Alexandria ALEX

Alex-ID: agm041838892 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Pm(MoN3)2
Alex-ID
agm041838892
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
163.40
ų
晶胞参数 a
5.9180
Å
晶胞参数 b
5.9180
Å
晶胞参数 c
5.7488
Å
α 角
80.17
°
β 角
80.17
°
γ 角
120.24
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Pm(MoN3)2
Ce
3.00 · 25.0%
Pm
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1793
eV/atom
形成能
-1.2490
eV/atom
校正后总能量
-106.9178
eV
原始总能量
-106.9178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
9.8951
总磁矩
0.0058
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

CePmN2 CeMoN2

计算时间

2024-10-15 12:32:56.588041

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: agm041838892).

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 agm041838892
data_agm041838892
_cell_length_a     5.91795
_cell_length_b     5.91795
_cell_length_c     5.74876
_cell_angle_alpha  80.16585
_cell_angle_beta   80.16585
_cell_angle_gamma  120.23579
_cell_volume       163.40377
_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
  Ce1 Ce 0.83495 0.16505 0.00000 1.00000
  Ce2 Ce 0.16505 0.83495 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.66773 0.33227 0.50000 1.00000
  Mo2 Mo 0.33227 0.66773 0.50000 1.00000
  N1 N 0.56772 0.92153 0.73025 1.00000
  N2 N 0.71620 0.71620 0.27927 1.00000
  N3 N 0.43228 0.07847 0.26975 1.00000
  N4 N 0.92153 0.56772 0.73025 1.00000
  N5 N 0.28380 0.28380 0.72073 1.00000
  N6 N 0.07847 0.43228 0.26975 1.00000
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