导航

HEAS Data Platform · 材料科学计算数据库

DyY(ErTl)2

Alexandria ALEX

Alex-ID: agm083545342 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
DyY(ErTl)2
Alex-ID
agm083545342
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
342.19
ų
晶胞参数 a
5.0719
Å
晶胞参数 b
6.7757
Å
晶胞参数 c
9.9572
Å
α 角
90.00
°
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
DyY(ErTl)2
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Er
4.00 · 33.3%
Tl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-0.2739
eV/atom
校正后总能量
-53.1366
eV
原始总能量
-53.1366
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
11.9967
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC2D2_1009_spg26

分解产物

Dy3Er2Tl3 DyEr15 Y3Er2Tl3 Er9Tl4

计算时间

2025-03-09 09:45:43

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: agm083545342).

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 agm083545342
data_agm083545342
_cell_length_a     5.07189
_cell_length_b     6.77571
_cell_length_c     9.95722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.18597
_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 0.50000 0.53486 0.45942 1.00000
  Dy2 Dy 0.50000 0.03486 0.54058 1.00000
  Y1 Y 0.50000 0.16393 0.18559 1.00000
  Y2 Y 0.50000 0.66393 0.81441 1.00000
  Er1 Er 0.00000 0.44558 0.04086 1.00000
  Er2 Er 0.00000 0.94558 0.95914 1.00000
  Er3 Er 0.00000 0.81528 0.31070 1.00000
  Er4 Er 0.00000 0.31528 0.68930 1.00000
  Tl1 Tl 0.50000 0.69678 0.13533 1.00000
  Tl2 Tl 0.50000 0.19678 0.86467 1.00000
  Tl3 Tl 0.00000 0.27990 0.36787 1.00000
  Tl4 Tl 0.00000 0.77990 0.63213 1.00000
获取直接链接