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LiSm2TiO5

Alexandria ALEX

Alex-ID: agm005144609 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiSm2TiO5
Alex-ID
agm005144609
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
217.66
ų
Cell a
3.4155
Å
Cell b
6.7887
Å
Cell c
9.6991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2TiO5
Li
2.00 · 11.1%
Sm
4.00 · 22.2%
Ti
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-3.3383
eV/atom
Corrected total energy
-148.1834
eV
Raw total energy
-141.1605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
6.3323
Total magnetisation
1.9389
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

LiTiO2 Sm2O3

Computed at

2023-01-09 15:03:52.931771

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: agm005144609).

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 agm005144609
data_agm005144609
_cell_length_a     3.41553
_cell_length_b     6.78873
_cell_length_c     9.69907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.56979
_cell_volume       217.66141
_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 0.78236 0.56473 0.50774 1.00000
  Li2 Li 0.21764 0.43527 0.00774 1.00000
  Sm1 Sm 0.85634 0.71268 0.79739 1.00000
  Sm2 Sm 0.11742 0.23484 0.68621 1.00000
  Sm3 Sm 0.14366 0.28732 0.29739 1.00000
  Sm4 Sm 0.88258 0.76516 0.18621 1.00000
  Ti1 Ti 0.54406 0.08811 0.96686 1.00000
  Ti2 Ti 0.45594 0.91189 0.46686 1.00000
  O1 O 0.37517 0.75034 0.00456 1.00000
  O2 O 0.68082 0.36165 0.86602 1.00000
  O3 O 0.49476 0.98952 0.77605 1.00000
  O4 O 0.28810 0.57621 0.66585 1.00000
  O5 O 0.94536 0.89073 0.55330 1.00000
  O6 O 0.62483 0.24966 0.50456 1.00000
  O7 O 0.31918 0.63835 0.36602 1.00000
  O8 O 0.50524 0.01048 0.27605 1.00000
  O9 O 0.71190 0.42379 0.16585 1.00000
  O10 O 0.05464 0.10927 0.05330 1.00000
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