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Dy2Tm(AgS2)3

Alexandria ALEX

Alex-ID: agm004609596 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Tm(AgS2)3
Alex-ID
agm004609596
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
289.48
ų
晶胞参数 a
4.0110
Å
晶胞参数 b
9.6365
Å
晶胞参数 c
8.0627
Å
α 角
105.93
°
β 角
104.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Tm(AgS2)3
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0294
eV/atom
形成能
-1.6312
eV/atom
校正后总能量
-66.5716
eV
原始总能量
-62.5908
eV

电子结构

间接带隙
2.1396
eV
直接带隙
2.5159
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

DyAgS2 TmAgS2

计算时间

2022-06-29 23:24:23.086851

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: agm004609596).

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 agm004609596
data_agm004609596
_cell_length_a     4.01100
_cell_length_b     9.63649
_cell_length_c     8.06268
_cell_angle_alpha  105.92633
_cell_angle_beta   104.40288
_cell_angle_gamma  90.00000
_cell_volume       289.47737
_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 0.83637 0.67069 0.67274 1.00000
  Dy2 Dy 0.16363 0.32931 0.32726 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.83699 0.21103 0.67397 1.00000
  Ag3 Ag 0.16301 0.78897 0.32603 1.00000
  S1 S 0.32522 0.85608 0.65045 1.00000
  S2 S 0.65689 0.52608 0.31378 1.00000
  S3 S 0.67478 0.14392 0.34955 1.00000
  S4 S 0.98659 0.18434 0.97318 1.00000
  S5 S 0.01341 0.81566 0.02682 1.00000
  S6 S 0.34311 0.47392 0.68622 1.00000
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