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Mg3Np3Co2

Alexandria ALEX

Alex-ID: agm008928643 · 空间群: P2_1/m (#11)

基础信息

化学式
Mg3Np3Co2
Alex-ID
agm008928643
元素数
3
位点数
16
空间群
P2_1/m (#11)
晶系
monoclinic
体积
299.37
ų
晶胞参数 a
13.7658
Å
晶胞参数 b
2.8030
Å
晶胞参数 c
7.8713
Å
α 角
99.71
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Np3Co2
Mg
6.00 · 37.5%
Np
6.00 · 37.5%
Co
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.3504
eV/atom
形成能
0.2546
eV/atom
校正后总能量
-111.6336
eV
原始总能量
-111.6336
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
28.1530
总磁矩
13.5875
μB

其他信息

原型 ID

A2B3C3_221_spg63

分解产物

NpCo Mg Np

计算时间

2024-03-06 23:46:24.787259

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: agm008928643).

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 agm008928643
data_agm008928643
_cell_length_a     13.76578
_cell_length_b     2.80301
_cell_length_c     7.87134
_cell_angle_alpha  99.71243
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.36701
_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
  Mg1 Mg 0.53489 0.57313 0.17033 1.00000
  Mg2 Mg 0.03489 0.42687 0.82967 1.00000
  Mg3 Mg 0.96511 0.57313 0.17033 1.00000
  Mg4 Mg 0.46511 0.42687 0.82967 1.00000
  Mg5 Mg 0.25000 0.42558 0.84373 1.00000
  Mg6 Mg 0.75000 0.57442 0.15627 1.00000
  Np1 Np 0.38257 0.74787 0.46539 1.00000
  Np2 Np 0.88257 0.25213 0.53461 1.00000
  Np3 Np 0.11743 0.74787 0.46539 1.00000
  Np4 Np 0.61743 0.25213 0.53461 1.00000
  Np5 Np 0.25000 0.64486 0.25135 1.00000
  Np6 Np 0.75000 0.35514 0.74865 1.00000
  Co1 Co 0.87352 0.95385 0.91677 1.00000
  Co2 Co 0.37352 0.04615 0.08323 1.00000
  Co3 Co 0.62648 0.95385 0.91677 1.00000
  Co4 Co 0.12648 0.04615 0.08323 1.00000
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