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Nd5Sn3S

Alexandria ALEX

Alex-ID: agm048306535 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Nd5Sn3S
Alex-ID
agm048306535
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
527.17
ų
晶胞参数 a
9.3903
Å
晶胞参数 b
9.3903
Å
晶胞参数 c
6.9033
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd5Sn3S
Nd
10.00 · 55.6%
Sn
6.00 · 33.3%
S
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1602
eV/atom
校正后总能量
-100.8799
eV
原始总能量
-99.5529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.7241
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C5_148_spg193

分解产物

Nd5Sn3S

计算时间

2024-11-13 20:13:13.821023

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: agm048306535).

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 agm048306535
data_agm048306535
_cell_length_a     9.39034
_cell_length_b     9.39034
_cell_length_c     6.90329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       527.16839
_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 0.66667 0.33333 0.00000 1.00000
  Nd2 Nd 0.33333 0.66667 0.50000 1.00000
  Nd3 Nd 0.33333 0.66667 0.00000 1.00000
  Nd4 Nd 0.66667 0.33333 0.50000 1.00000
  Nd5 Nd 0.75614 0.75614 0.75000 1.00000
  Nd6 Nd 0.00000 0.24386 0.75000 1.00000
  Nd7 Nd 0.24386 0.00000 0.75000 1.00000
  Nd8 Nd 0.24386 0.24386 0.25000 1.00000
  Nd9 Nd 0.00000 0.75614 0.25000 1.00000
  Nd10 Nd 0.75614 0.00000 0.25000 1.00000
  Sn1 Sn 0.39677 0.39677 0.75000 1.00000
  Sn2 Sn 0.00000 0.60323 0.75000 1.00000
  Sn3 Sn 0.60323 0.00000 0.75000 1.00000
  Sn4 Sn 0.60323 0.60323 0.25000 1.00000
  Sn5 Sn 0.00000 0.39677 0.25000 1.00000
  Sn6 Sn 0.39677 0.00000 0.25000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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