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Dy2Tm3S4

Alexandria ALEX

Alex-ID: agm005693685 · 空间群: P-3m1 (#164)

基础信息

化学式
Dy2Tm3S4
Alex-ID
agm005693685
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
199.12
ų
晶胞参数 a
3.8199
Å
晶胞参数 b
3.8199
Å
晶胞参数 c
15.7567
Å
α 角
90.01
°
β 角
89.99
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Tm3S4
Dy
2.00 · 22.2%
Tm
3.00 · 33.3%
S
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-2.0305
eV/atom
校正后总能量
-57.4059
eV
原始总能量
-54.7520
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
5.7188
总磁矩
-0.0007
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Tm4S3 Dy2TmS3 Tm

计算时间

2023-06-30 21:55:33.109879

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: agm005693685).

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 agm005693685
data_agm005693685
_cell_length_a     3.81991
_cell_length_b     3.81991
_cell_length_c     15.75670
_cell_angle_alpha  90.00731
_cell_angle_beta   89.99269
_cell_angle_gamma  119.99927
_cell_volume       199.11586
_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 0.66689 0.33311 0.79375 1.00000
  Dy2 Dy 0.33311 0.66689 0.20625 1.00000
  Tm1 Tm 0.66646 0.33354 0.41173 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.33354 0.66646 0.58827 1.00000
  S1 S 0.33345 0.66655 0.89992 1.00000
  S2 S 0.99975 0.00025 0.30910 1.00000
  S3 S 0.00025 0.99975 0.69090 1.00000
  S4 S 0.66655 0.33345 0.10008 1.00000
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