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Dy4GaAsS2

Alexandria ALEX

Alex-ID: agm004860132 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Dy4GaAsS2
Alex-ID
agm004860132
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
185.39
ų
晶胞参数 a
3.9680
Å
晶胞参数 b
7.0312
Å
晶胞参数 c
7.0219
Å
α 角
71.14
°
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
Dy4GaAsS2
Dy
4.00 · 50.0%
Ga
1.00 · 12.5%
As
1.00 · 12.5%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
-1.6755
eV/atom
校正后总能量
-47.7523
eV
原始总能量
-46.4254
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1542
eV
费米能级态密度
2.9616
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Dy2GaS Dy4GaS3 Dy3As2S

计算时间

2022-07-19 13:32:31.481086

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: agm004860132).

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 agm004860132
data_agm004860132
_cell_length_a     3.96801
_cell_length_b     7.03122
_cell_length_c     7.02191
_cell_angle_alpha  71.14180
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       185.39474
_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
  Dy1 Dy 0.00000 0.75130 0.74846 1.00000
  Dy2 Dy 1.00000 0.24870 0.25154 1.00000
  Dy3 Dy 0.50000 0.75681 0.24572 1.00000
  Dy4 Dy 0.50000 0.24319 0.75428 1.00000
  Ga1 Ga 0.00000 0.49999 0.50000 1.00000
  As1 As 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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