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HoPu(MoN3)2

Alexandria ALEX

Alex-ID: agm013203256 · 空间群: C2/c (#15)

基础信息

化学式
HoPu(MoN3)2
Alex-ID
agm013203256
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
293.20
ų
晶胞参数 a
7.1447
Å
晶胞参数 b
7.1447
Å
晶胞参数 c
6.0789
Å
α 角
76.80
°
β 角
103.20
°
γ 角
97.31
°

组成

元素组成(原子分数)
组成信息
化学式
HoPu(MoN3)2
Ho
2.00 · 10.0%
Pu
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0365
eV/atom
形成能
-1.0342
eV/atom
校正后总能量
-197.2589
eV
原始总能量
-197.2588
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
14.0286
总磁矩
10.0048
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

HoMoN3 HoMoN2 MoN2 Pu3MoN6

计算时间

2025-02-02 13:05:05

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: agm013203256).

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 agm013203256
data_agm013203256
_cell_length_a     7.14465
_cell_length_b     7.14465
_cell_length_c     6.07894
_cell_angle_alpha  76.80020
_cell_angle_beta   103.19980
_cell_angle_gamma  97.31464
_cell_volume       293.19930
_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
  Ho1 Ho 0.08752 0.08752 0.75000 1.00000
  Ho2 Ho 0.91248 0.91248 0.25000 1.00000
  Pu1 Pu 0.68935 0.68935 0.75000 1.00000
  Pu2 Pu 0.31065 0.31065 0.25000 1.00000
  Mo1 Mo 0.20014 0.61444 0.74114 1.00000
  Mo2 Mo 0.61444 0.20014 0.75886 1.00000
  Mo3 Mo 0.79986 0.38556 0.25886 1.00000
  Mo4 Mo 0.38556 0.79986 0.24114 1.00000
  N1 N 0.99915 0.77755 0.64725 1.00000
  N2 N 0.77755 0.99915 0.85275 1.00000
  N3 N 0.00085 0.22245 0.35275 1.00000
  N4 N 0.22245 0.00085 0.14725 1.00000
  N5 N 0.11511 0.37499 0.86725 1.00000
  N6 N 0.37499 0.11511 0.63275 1.00000
  N7 N 0.88489 0.62501 0.13275 1.00000
  N8 N 0.62501 0.88489 0.36725 1.00000
  N9 N 0.32886 0.60443 0.49528 1.00000
  N10 N 0.60443 0.32886 0.00472 1.00000
  N11 N 0.67114 0.39557 0.50472 1.00000
  N12 N 0.39557 0.67114 0.99528 1.00000
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