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TbDy(AsO4)2

Alexandria ALEX

Alex-ID: agm004889048 · 空间群: I-4 (#82)

基础信息

化学式
TbDy(AsO4)2
Alex-ID
agm004889048
元素数
4
位点数
12
空间群
I-4 (#82)
晶系
tetragonal
体积
145.15
ų
晶胞参数 a
5.0553
Å
晶胞参数 b
5.0553
Å
晶胞参数 c
6.7108
Å
α 角
112.13
°
β 角
112.13
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbDy(AsO4)2
Tb
1.00 · 8.3%
Dy
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
-2.8264
eV/atom
校正后总能量
-92.1181
eV
原始总能量
-86.4997
eV

电子结构

间接带隙
3.5879
eV
直接带隙
3.5879
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_848_spg82

分解产物

TbAsO4 DyAsO4

计算时间

2023-01-01 22:25:12.978595

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: agm004889048).

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 agm004889048
data_agm004889048
_cell_length_a     5.05534
_cell_length_b     5.05534
_cell_length_c     6.71081
_cell_angle_alpha  112.12671
_cell_angle_beta   112.12671
_cell_angle_gamma  90.00000
_cell_volume       145.14802
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  O1 O 0.72696 0.83153 0.15865 1.00000
  O2 O 0.43169 0.32712 0.15865 1.00000
  O3 O 0.58101 0.67977 0.65764 1.00000
  O4 O 0.07663 0.97787 0.65764 1.00000
  O5 O 0.02213 0.41899 0.34236 1.00000
  O6 O 0.32023 0.92337 0.34236 1.00000
  O7 O 0.16847 0.56831 0.84135 1.00000
  O8 O 0.67288 0.27304 0.84135 1.00000
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