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TbDy3Hf4O14

Alexandria ALEX

Alex-ID: agm020903344 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
TbDy3Hf4O14
Alex-ID
agm020903344
元素数
4
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
290.34
ų
晶胞参数 a
7.4326
Å
晶胞参数 b
7.4326
Å
晶胞参数 c
7.4326
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbDy3Hf4O14
Tb
1.00 · 4.5%
Dy
3.00 · 13.6%
Hf
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0288
eV/atom
形成能
-4.0184
eV/atom
校正后总能量
-216.0771
eV
原始总能量
-206.2450
eV

电子结构

间接带隙
3.2500
eV
直接带隙
3.2500
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D14_3_spg166

分解产物

Dy4Hf3O12 Tb4Hf3O12 HfO2

计算时间

2024-12-07 13:21:11.832381

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: agm020903344).

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 agm020903344
data_agm020903344
_cell_length_a     7.43264
_cell_length_b     7.43264
_cell_length_c     7.43264
_cell_angle_alpha  59.99870
_cell_angle_beta   59.99870
_cell_angle_gamma  59.99870
_cell_volume       290.33692
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  O1 O 0.37445 0.37445 0.37445 1.00000
  O2 O 0.62555 0.62555 0.62555 1.00000
  O3 O 0.33788 0.91242 0.33788 1.00000
  O4 O 0.91217 0.33783 0.91217 1.00000
  O5 O 0.33788 0.33788 0.91242 1.00000
  O6 O 0.91217 0.91217 0.33783 1.00000
  O7 O 0.33783 0.91217 0.91217 1.00000
  O8 O 0.91242 0.33788 0.33788 1.00000
  O9 O 0.66212 0.08758 0.66212 1.00000
  O10 O 0.08783 0.66217 0.08783 1.00000
  O11 O 0.66212 0.66212 0.08758 1.00000
  O12 O 0.08783 0.08783 0.66217 1.00000
  O13 O 0.66217 0.08783 0.08783 1.00000
  O14 O 0.08758 0.66212 0.66212 1.00000
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