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Np5(MnSn)2

Alexandria ALEX

Alex-ID: agm009727602 · 空间群: P2_1/c (#14)

基础信息

化学式
Np5(MnSn)2
Alex-ID
agm009727602
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
357.01
ų
晶胞参数 a
11.5977
Å
晶胞参数 b
5.3514
Å
晶胞参数 c
5.7551
Å
α 角
91.74
°
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
Np5(MnSn)2
Np
10.00 · 55.6%
Mn
4.00 · 22.2%
Sn
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3022
eV/atom
形成能
0.2378
eV/atom
校正后总能量
-177.8161
eV
原始总能量
-177.8161
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
40.9246
总磁矩
-1.7758
μB

其他信息

原型 ID

A2B2C5_1027_spg14

分解产物

Np2Sn Np Mn

计算时间

2024-03-30 09:13:39

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: agm009727602).

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 agm009727602
data_agm009727602
_cell_length_a     11.59767
_cell_length_b     5.35136
_cell_length_c     5.75507
_cell_angle_alpha  91.73926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.01371
_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
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.82604 0.29265 0.82062 1.00000
  Np4 Np 0.20660 0.30023 0.34428 1.00000
  Np5 Np 0.29340 0.30023 0.84428 1.00000
  Np6 Np 0.67396 0.29265 0.32062 1.00000
  Np7 Np 0.17396 0.70735 0.17938 1.00000
  Np8 Np 0.79340 0.69977 0.65572 1.00000
  Np9 Np 0.70660 0.69977 0.15572 1.00000
  Np10 Np 0.32604 0.70735 0.67938 1.00000
  Mn1 Mn 0.57518 0.52703 0.85400 1.00000
  Mn2 Mn 0.42482 0.47297 0.14600 1.00000
  Mn3 Mn 0.07518 0.47297 0.64600 1.00000
  Mn4 Mn 0.92482 0.52703 0.35400 1.00000
  Sn1 Sn 0.92618 0.02773 0.27863 1.00000
  Sn2 Sn 0.57382 0.02773 0.77863 1.00000
  Sn3 Sn 0.07382 0.97227 0.72137 1.00000
  Sn4 Sn 0.42618 0.97227 0.22137 1.00000
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