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LiTm2AlO5

Alexandria ALEX

Alex-ID: agm005145592 · Space group: P4/mbm (#127)

Basic Information

Formula
LiTm2AlO5
Alex-ID
agm005145592
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
218.60
ų
Cell a
5.5228
Å
Cell b
6.2914
Å
Cell c
6.2914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTm2AlO5
Li
2.00 · 11.1%
Tm
4.00 · 22.2%
Al
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3554
eV/atom
Formation energy
-3.2909
eV/atom
Corrected total energy
-138.0232
eV
Raw total energy
-131.0003
eV

Electronic Structure

Indirect band gap
2.4194
eV
Direct band gap
2.4194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

LiAlO2 Tm2O3

Computed at

2023-01-09 14:00:14.786993

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005145592).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005145592
data_agm005145592
_cell_length_a     5.52280
_cell_length_b     6.29138
_cell_length_c     6.29138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.60038
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.67844 0.17844 1.00000
  Tm2 Tm 0.50000 0.17844 0.32156 1.00000
  Tm3 Tm 0.50000 0.82156 0.67844 1.00000
  Tm4 Tm 0.50000 0.32156 0.82156 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.23712 0.13838 0.63838 1.00000
  O4 O 0.23712 0.86162 0.36162 1.00000
  O5 O 0.23712 0.36162 0.13838 1.00000
  O6 O 0.23712 0.63838 0.86162 1.00000
  O7 O 0.76288 0.13838 0.63838 1.00000
  O8 O 0.76288 0.63838 0.86162 1.00000
  O9 O 0.76288 0.86162 0.36162 1.00000
  O10 O 0.76288 0.36162 0.13838 1.00000
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