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LiTiP4RhO14

Alexandria ALEX

Alex-ID: agm011035593 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiP4RhO14
Alex-ID
agm011035593
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.39
ų
Cell a
4.9073
Å
Cell b
7.0176
Å
Cell c
8.1530
Å
α angle
90.63
°
β angle
90.18
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiP4RhO14
Li
1.00 · 4.8%
Ti
1.00 · 4.8%
P
4.00 · 19.0%
Rh
1.00 · 4.8%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-2.6065
eV/atom
Corrected total energy
-162.9504
eV
Raw total energy
-153.1183
eV

Electronic Structure

Indirect band gap
1.3158
eV
Direct band gap
1.3456
eV
DOS at Fermi level
-0.0043
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

LiPO3 LiP4RhO12 TiP2O7 Rh RhO2

Computed at

2024-04-07 14:28:33

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: agm011035593).

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 agm011035593
data_agm011035593
_cell_length_a     4.90735
_cell_length_b     7.01760
_cell_length_c     8.15303
_cell_angle_alpha  90.62769
_cell_angle_beta   90.18125
_cell_angle_gamma  107.06669
_cell_volume       268.38617
_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 0.15077 0.66777 0.64051 1.00000
  Ti1 Ti 0.78338 0.26831 0.48801 1.00000
  P1 P 0.60312 0.48150 0.82454 1.00000
  P2 P 0.77979 0.90340 0.21542 1.00000
  P3 P 0.23949 0.09783 0.72353 1.00000
  P4 P 0.38432 0.52136 0.31313 1.00000
  Rh1 Rh 0.21257 0.72460 0.99910 1.00000
  O1 O 0.00068 0.17324 0.65641 1.00000
  O2 O 0.84047 0.09620 0.32292 1.00000
  O3 O 0.81180 0.53345 0.96602 1.00000
  O4 O 0.74593 0.48004 0.65577 1.00000
  O5 O 0.56117 0.37701 0.33989 1.00000
  O6 O 0.44720 0.08805 0.58238 1.00000
  O7 O 0.41601 0.25277 0.85845 1.00000
  O8 O 0.58960 0.74347 0.34601 1.00000
  O9 O 0.60816 0.90953 0.06086 1.00000
  O10 O 0.39244 0.60589 0.80912 1.00000
  O11 O 0.26910 0.50313 0.13884 1.00000
  O12 O 0.15044 0.49426 0.44490 1.00000
  O13 O 0.12711 0.89551 0.80379 1.00000
  O14 O 0.06249 0.85986 0.18842 1.00000
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