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LiPm2TiO5

Alexandria ALEX

Alex-ID: agm005149769 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPm2TiO5
Alex-ID
agm005149769
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
220.50
ų
Cell a
3.4296
Å
Cell b
6.8185
Å
Cell c
9.7423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2TiO5
Li
2.00 · 11.1%
Pm
4.00 · 22.2%
Ti
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-3.3294
eV/atom
Corrected total energy
-148.1306
eV
Raw total energy
-141.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.4927
Total magnetisation
1.9311
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

LiTiO2 Pm2O3

Computed at

2023-01-09 15:03:14.243763

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: agm005149769).

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 agm005149769
data_agm005149769
_cell_length_a     3.42957
_cell_length_b     6.81854
_cell_length_c     9.74232
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.56561
_cell_volume       220.49836
_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 0.78272 0.56545 0.50803 1.00000
  Li2 Li 0.21728 0.43455 0.00803 1.00000
  Pm1 Pm 0.85631 0.71262 0.79829 1.00000
  Pm2 Pm 0.11736 0.23473 0.68591 1.00000
  Pm3 Pm 0.14369 0.28738 0.29829 1.00000
  Pm4 Pm 0.88264 0.76527 0.18591 1.00000
  Ti1 Ti 0.54433 0.08866 0.96623 1.00000
  Ti2 Ti 0.45567 0.91134 0.46623 1.00000
  O1 O 0.37512 0.75024 0.00406 1.00000
  O2 O 0.68056 0.36111 0.86723 1.00000
  O3 O 0.49494 0.98987 0.77672 1.00000
  O4 O 0.28818 0.57635 0.66585 1.00000
  O5 O 0.94559 0.89118 0.55165 1.00000
  O6 O 0.62488 0.24976 0.50406 1.00000
  O7 O 0.31944 0.63889 0.36723 1.00000
  O8 O 0.50506 0.01013 0.27672 1.00000
  O9 O 0.71182 0.42365 0.16585 1.00000
  O10 O 0.05441 0.10882 0.05165 1.00000
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