Navigation

HEAS Data Platform · Materials Science Database

LiSm4Tm4O12

Alexandria ALEX

Alex-ID: agm005223680 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
LiSm4Tm4O12
Alex-ID
agm005223680
Elements
4
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
291.62
ų
Cell a
8.3272
Å
Cell b
5.6852
Å
Cell c
6.1616
Å
α angle
88.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm4Tm4O12
Li
1.00 · 4.8%
Sm
4.00 · 19.0%
Tm
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-3.6403
eV/atom
Corrected total energy
-174.6396
eV
Raw total energy
-166.2121
eV

Electronic Structure

Indirect band gap
0.3681
eV
Direct band gap
0.6348
eV
DOS at Fermi level
0.0207
Total magnetisation
1.0016
μB

Additional Information

Prototype ID

AB4C4D12_14_spg6

Decomposition

Sm3TmO6 Tm2O3 Li

Computed at

2023-05-08 16:27:58.570870

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: agm005223680).

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 agm005223680
data_agm005223680
_cell_length_a     8.32722
_cell_length_b     5.68521
_cell_length_c     6.16156
_cell_angle_alpha  88.62039
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.61617
_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 0.50000 0.94899 0.72121 1.00000
  Sm1 Sm 0.50000 0.02947 0.10867 1.00000
  Sm2 Sm 0.00000 0.54595 0.42486 1.00000
  Sm3 Sm 0.50000 0.47258 0.54516 1.00000
  Sm4 Sm 0.00000 0.00110 0.96496 1.00000
  Tm1 Tm 0.25410 0.50774 0.97754 1.00000
  Tm2 Tm 0.74590 0.50774 0.97754 1.00000
  Tm3 Tm 0.22014 0.01524 0.49074 1.00000
  Tm4 Tm 0.77986 0.01524 0.49074 1.00000
  O1 O 0.00000 0.38014 0.06793 1.00000
  O2 O 0.80032 0.82291 0.17067 1.00000
  O3 O 0.19968 0.82291 0.17067 1.00000
  O4 O 0.67443 0.31071 0.29144 1.00000
  O5 O 0.32557 0.31071 0.29144 1.00000
  O6 O 0.50000 0.86721 0.44533 1.00000
  O7 O 0.00000 0.18505 0.61172 1.00000
  O8 O 0.18793 0.68417 0.66999 1.00000
  O9 O 0.81207 0.68417 0.66999 1.00000
  O10 O 0.33300 0.18480 0.79555 1.00000
  O11 O 0.66700 0.18480 0.79555 1.00000
  O12 O 0.50000 0.66420 0.91207 1.00000
Get direct link