LiTb4Al2(FeO6)2

Alexandria ALEX

Alex-ID: agm005248657 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiTb4Al2(FeO6)2

Alex-ID

agm005248657

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

231.96

Å³

晶胞参数 a

5.2903

晶胞参数 b

5.7740

晶胞参数 c

7.5962

α 角

90.58

β 角

90.14

γ 角

91.38

组成

元素组成（原子分数）

组成信息

化学式

LiTb4Al2(FeO6)2

1.00 · 4.8%

4.00 · 19.0%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0961

eV/atom

形成能

-3.1934

eV/atom

校正后总能量

-171.4187

原始总能量

-157.5253

电子结构

间接带隙

1.6729

直接带隙

1.8188

费米能级态密度

0.0000

总磁矩

9.0001

μB

其他信息

原型 ID

AB2C2D4E12_42_spg1

分解产物

TbFeO3 Tb3Al5O12 LiAlO2 Tb2O3 FeO

计算时间

2023-05-08 15:49:08.015279

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: agm005248657).

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 agm005248657
data_agm005248657
_cell_length_a     5.29035
_cell_length_b     5.77401
_cell_length_c     7.59618
_cell_angle_alpha  90.58407
_cell_angle_beta   90.14100
_cell_angle_gamma  91.38163
_cell_volume       231.95656
_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
  Li1 Li 0.11304 0.75139 0.85899 1.00000
  Tb1 Tb 0.46268 0.42076 0.24637 1.00000
  Tb2 Tb 0.00114 0.92103 0.23954 1.00000
  Tb3 Tb 0.53630 0.56679 0.75227 1.00000
  Tb4 Tb 0.95332 0.10509 0.72830 1.00000
  Al1 Al 0.98841 0.51079 0.49373 1.00000
  Al2 Al 0.49554 0.99440 0.99594 1.00000
  Fe1 Fe 0.98787 0.44918 0.02438 1.00000
  Fe2 Fe 0.47585 0.98788 0.49273 1.00000
  O1 O 0.59520 0.03403 0.24117 1.00000
  O2 O 0.87101 0.53688 0.26270 1.00000
  O3 O 0.36168 0.94794 0.74940 1.00000
  O4 O 0.09689 0.47708 0.73317 1.00000
  O5 O 0.19907 0.16214 0.04737 1.00000
  O6 O 0.27961 0.69070 0.43404 1.00000
  O7 O 0.79559 0.79978 0.55338 1.00000
  O8 O 0.66452 0.27895 0.93371 1.00000
  O9 O 0.79136 0.82434 0.93627 1.00000
  O10 O 0.68873 0.31288 0.54750 1.00000
  O11 O 0.17321 0.20122 0.43926 1.00000
  O12 O 0.31898 0.69340 0.04870 1.00000

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