Er3TiAl5O14

Alexandria ALEX

Alex-ID: agm020794820 · 空间群: P321 (#150)

Alexandria Database API

基础信息

化学式

Er3TiAl5O14

Alex-ID

agm020794820

元素数

位点数

空间群

P321 (#150)

晶系

trigonal

体积

264.28

Å³

晶胞参数 a

7.8540

晶胞参数 b

7.8540

晶胞参数 c

4.9472

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Er3TiAl5O14

3.00 · 13.0%

1.00 · 4.3%

5.00 · 21.7%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0566

eV/atom

形成能

-3.6311

eV/atom

校正后总能量

-193.2419

原始总能量

-183.4098

电子结构

间接带隙

3.2633

直接带隙

3.2633

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5D14_2_spg150

分解产物

TiO2 Er3Al5O12

计算时间

2025-01-18 17:31:20

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: agm020794820).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020794820
data_agm020794820
_cell_length_a     7.85397
_cell_length_b     7.85397
_cell_length_c     4.94716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.28042
_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
  Er1 Er 0.57654 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.57654 0.00000 1.00000
  Er3 Er 0.42346 0.42346 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33333 0.66667 0.54296 1.00000
  Al2 Al 0.66667 0.33333 0.45704 1.00000
  Al3 Al 0.24337 0.00000 0.50000 1.00000
  Al4 Al 0.00000 0.24337 0.50000 1.00000
  Al5 Al 0.75663 0.75663 0.50000 1.00000
  O1 O 0.15363 0.22448 0.24600 1.00000
  O2 O 0.77552 0.92915 0.24600 1.00000
  O3 O 0.22448 0.15363 0.75400 1.00000
  O4 O 0.07085 0.84637 0.24600 1.00000
  O5 O 0.92915 0.77552 0.75400 1.00000
  O6 O 0.84637 0.07085 0.75400 1.00000
  O7 O 0.33333 0.66667 0.18929 1.00000
  O8 O 0.66667 0.33333 0.81071 1.00000
  O9 O 0.46067 0.13590 0.29806 1.00000
  O10 O 0.86410 0.32477 0.29806 1.00000
  O11 O 0.13590 0.46067 0.70194 1.00000
  O12 O 0.67523 0.53933 0.29806 1.00000
  O13 O 0.32477 0.86410 0.70194 1.00000
  O14 O 0.53933 0.67523 0.70194 1.00000

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