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Nd3YHo3S8

Alexandria ALEX

Alex-ID: agm004686342 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd3YHo3S8
Alex-ID
agm004686342
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
353.20
ų
晶胞参数 a
7.8897
Å
晶胞参数 b
7.8895
Å
晶胞参数 c
7.9797
Å
α 角
119.63
°
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
Nd3YHo3S8
Nd
3.00 · 20.0%
Y
1.00 · 6.7%
Ho
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0067
eV/atom
形成能
-2.4031
eV/atom
校正后总能量
-103.5813
eV
原始总能量
-98.2736
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
6.9207
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Nd2(HoS2)3 Y2(HoS2)3 Nd4YS5

计算时间

2023-02-20 18:46:11.821524

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: agm004686342).

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 agm004686342
data_agm004686342
_cell_length_a     7.88969
_cell_length_b     7.88954
_cell_length_c     7.97969
_cell_angle_alpha  119.62602
_cell_angle_beta   89.99999
_cell_angle_gamma  119.99872
_cell_volume       353.20170
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25553 0.51105 0.26658 1.00000
  S2 S 0.74447 0.48895 0.73342 1.00000
  S3 S 0.75235 0.50470 0.26337 1.00000
  S4 S 0.24765 0.49530 0.73663 1.00000
  S5 S 0.75235 0.01103 0.26337 1.00000
  S6 S 0.24765 0.98897 0.73663 1.00000
  S7 S 0.25868 0.01103 0.26337 1.00000
  S8 S 0.74132 0.98897 0.73663 1.00000
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