TbDy3(TmS2)4

Alexandria ALEX

Alex-ID: agm044767222 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

TbDy3(TmS2)4

Alex-ID

agm044767222

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

329.62

Å³

晶胞参数 a

7.7658

晶胞参数 b

7.7658

晶胞参数 c

7.7658

α 角

59.79

β 角

59.79

γ 角

59.79

组成

元素组成（原子分数）

组成信息

化学式

TbDy3(TmS2)4

1.00 · 6.3%

3.00 · 18.8%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0136

eV/atom

形成能

-2.2921

eV/atom

校正后总能量

-106.0224

原始总能量

-100.7147

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.5788

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Dy2TmS3 TbTm4S5 Tb2DyS3

计算时间

2024-12-23 22:34:57

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: agm044767222).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm044767222
data_agm044767222
_cell_length_a     7.76579
_cell_length_b     7.76579
_cell_length_c     7.76579
_cell_angle_alpha  59.79487
_cell_angle_beta   59.79487
_cell_angle_gamma  59.79487
_cell_volume       329.62033
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  S1 S 0.75295 0.25152 0.75295 1.00000
  S2 S 0.75295 0.75295 0.25152 1.00000
  S3 S 0.74778 0.74778 0.74778 1.00000
  S4 S 0.25152 0.75295 0.75295 1.00000
  S5 S 0.74848 0.24705 0.24705 1.00000
  S6 S 0.25222 0.25222 0.25222 1.00000
  S7 S 0.24705 0.24705 0.74848 1.00000
  S8 S 0.24705 0.74848 0.24705 1.00000

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