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Nd2Mn(SN)2

Alexandria ALEX

Alex-ID: agm025720286 · 空间群: I4/mmm (#139)

基础信息

化学式
Nd2Mn(SN)2
Alex-ID
agm025720286
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
115.13
ų
晶胞参数 a
3.9793
Å
晶胞参数 b
3.9793
Å
晶胞参数 c
7.7967
Å
α 角
75.21
°
β 角
104.79
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Mn(SN)2
Nd
2.00 · 28.6%
Mn
1.00 · 14.3%
S
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-1.6146
eV/atom
校正后总能量
-54.1767
eV
原始总能量
-52.8497
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
4.6760
总磁矩
3.0730
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Nd3S3N MnN N2

计算时间

2025-05-06 10:59:08

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: agm025720286).

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 agm025720286
data_agm025720286
_cell_length_a     3.97934
_cell_length_b     3.97934
_cell_length_c     7.79666
_cell_angle_alpha  75.21076
_cell_angle_beta   104.78924
_cell_angle_gamma  89.99088
_cell_volume       115.13419
_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
  Nd1 Nd 0.61538 0.38462 0.23092 1.00000
  Nd2 Nd 0.38462 0.61538 0.76908 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.82792 0.17208 0.65554 1.00000
  S2 S 0.17208 0.82792 0.34446 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
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