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DyTlCo

Alexandria ALEX

Alex-ID: agm017448585 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
DyTlCo
Alex-ID
agm017448585
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
143.71
ų
晶胞参数 a
11.4492
Å
晶胞参数 b
11.4492
Å
晶胞参数 c
11.4492
Å
α 角
19.33
°
β 角
19.33
°
γ 角
19.33
°

组成

元素组成（原子分数）
组成信息
化学式
DyTlCo
Dy
2.00 · 33.3%
Tl
2.00 · 33.3%
Co
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-0.2247
eV/atom
校正后总能量
-29.5356
eV
原始总能量
-29.5356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
6.1139
总磁矩
0.7622
μB

其他信息

原型 ID

ABC_634_spg2

分解产物

Dy2TlCo2 Dy2Co17 DyTl3

计算时间

2025-04-14 10:19:41

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: agm017448585).

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 agm017448585
data_agm017448585
_cell_length_a     11.44917
_cell_length_b     11.44917
_cell_length_c     11.44917
_cell_angle_alpha  19.32652
_cell_angle_beta   19.32652
_cell_angle_gamma  19.32652
_cell_volume       143.70710
_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 0.44539 0.44539 0.44539 1.00000
  Dy2 Dy 0.55461 0.55461 0.55461 1.00000
  Tl1 Tl 0.29718 0.29718 0.29718 1.00000
  Tl2 Tl 0.70282 0.70282 0.70282 1.00000
  Co1 Co 0.16648 0.16648 0.16648 1.00000
  Co2 Co 0.83352 0.83352 0.83352 1.00000
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