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Ca3Np(MoN3)2

Alexandria ALEX

Alex-ID: agm037017444 · 空间群: C2/m (#12)

基础信息

化学式
Ca3Np(MoN3)2
Alex-ID
agm037017444
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
151.81
ų
晶胞参数 a
7.4794
Å
晶胞参数 b
7.4794
Å
晶胞参数 c
6.7334
Å
α 角
72.61
°
β 角
72.61
°
γ 角
25.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Np(MoN3)2
Ca
3.00 · 25.0%
Np
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
0.0699
eV/atom
形成能
-1.1016
eV/atom
校正后总能量
-101.5433
eV
原始总能量
-101.5433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
4.6536
总磁矩
1.7056
μB

其他信息

原型 ID

AB2C3D6_251_spg12

分解产物

NpMoN2 Ca3MoN4

计算时间

2024-10-15 12:22:50.130573

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: agm037017444).

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 agm037017444
data_agm037017444
_cell_length_a     7.47944
_cell_length_b     7.47944
_cell_length_c     6.73336
_cell_angle_alpha  72.61199
_cell_angle_beta   72.61199
_cell_angle_gamma  25.04535
_cell_volume       151.80549
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.17116 0.17116 0.16797 1.00000
  Ca3 Ca 0.82884 0.82884 0.83203 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.17884 0.17884 0.63751 1.00000
  Mo2 Mo 0.82116 0.82116 0.36249 1.00000
  N1 N 0.65909 0.65909 0.88481 1.00000
  N2 N 0.32913 0.32913 0.57623 1.00000
  N3 N 0.34091 0.34091 0.11519 1.00000
  N4 N 0.99154 0.99154 0.23280 1.00000
  N5 N 0.00846 0.00846 0.76720 1.00000
  N6 N 0.67087 0.67087 0.42377 1.00000
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