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Pu2VMoN5

Alexandria ALEX

Alex-ID: agm005163344 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pu2VMoN5
Alex-ID
agm005163344
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
207.81
ų
晶胞参数 a
3.2520
Å
晶胞参数 b
6.6421
Å
晶胞参数 c
9.9225
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.17
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2VMoN5
Pu
4.00 · 22.2%
V
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0458
eV/atom
形成能
-1.1890
eV/atom
校正后总能量
-198.1530
eV
原始总能量
-198.1530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
23.4386
总磁矩
16.8953
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

Pu3MoN6 PuMoN2 VN

计算时间

2023-01-17 01:35:52.295850

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: agm005163344).

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 agm005163344
data_agm005163344
_cell_length_a     3.25198
_cell_length_b     6.64210
_cell_length_c     9.92253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.17006
_cell_volume       207.80511
_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
  Pu1 Pu 0.85318 0.70636 0.80143 1.00000
  Pu2 Pu 0.10933 0.21866 0.68703 1.00000
  Pu3 Pu 0.14682 0.29364 0.30143 1.00000
  Pu4 Pu 0.89067 0.78134 0.18703 1.00000
  V1 V 0.52956 0.05913 0.96186 1.00000
  V2 V 0.47044 0.94087 0.46186 1.00000
  Mo1 Mo 0.79155 0.58310 0.50940 1.00000
  Mo2 Mo 0.20845 0.41690 0.00940 1.00000
  N1 N 0.37068 0.74135 0.00030 1.00000
  N2 N 0.67950 0.35901 0.86922 1.00000
  N3 N 0.48916 0.97833 0.78271 1.00000
  N4 N 0.28338 0.56677 0.65484 1.00000
  N5 N 0.95199 0.90397 0.55718 1.00000
  N6 N 0.62932 0.25865 0.50030 1.00000
  N7 N 0.32050 0.64099 0.36922 1.00000
  N8 N 0.51084 0.02167 0.28271 1.00000
  N9 N 0.71662 0.43323 0.15484 1.00000
  N10 N 0.04801 0.09603 0.05718 1.00000
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