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Nd2DyHoS4

Alexandria ALEX

Alex-ID: agm033204178 · 空间群: Imma (#74)

基础信息

化学式
Nd2DyHoS4
Alex-ID
agm033204178
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
357.75
ų
晶胞参数 a
7.9683
Å
晶胞参数 b
7.9683
Å
晶胞参数 c
7.9683
Å
α 角
120.04
°
β 角
119.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2DyHoS4
Nd
4.00 · 25.0%
Dy
2.00 · 12.5%
Ho
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
-2.3366
eV/atom
校正后总能量
-107.8588
eV
原始总能量
-102.5511
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
7.8136
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_598_spg24

分解产物

NdHo4S5 NdDy4S5 Nd4DyS5

计算时间

2025-03-13 01:22:36

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: agm033204178).

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 agm033204178
data_agm033204178
_cell_length_a     7.96831
_cell_length_b     7.96831
_cell_length_c     7.96831
_cell_angle_alpha  120.04368
_cell_angle_beta   119.95771
_cell_angle_gamma  89.99881
_cell_volume       357.74939
_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 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  S1 S 0.26733 0.75526 0.51207 1.00000
  S2 S 0.74319 0.75526 0.98793 1.00000
  S3 S 0.25681 0.24474 0.01207 1.00000
  S4 S 0.73267 0.24474 0.48793 1.00000
  S5 S 0.74393 0.75449 0.51055 1.00000
  S6 S 0.74393 0.23338 0.98945 1.00000
  S7 S 0.25607 0.76662 0.01055 1.00000
  S8 S 0.25607 0.24551 0.48945 1.00000
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