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LiTiPCO7

Alexandria ALEX

Alex-ID: agm005278633 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiTiPCO7
Alex-ID
agm005278633
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
313.05
ų
Cell a
6.3106
Å
Cell b
5.7453
Å
Cell c
8.6524
Å
α angle
86.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiPCO7
Li
2.00 · 9.1%
Ti
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-2.6745
eV/atom
Corrected total energy
-177.1399
eV
Raw total energy
-167.3079
eV

Electronic Structure

Indirect band gap
2.8263
eV
Direct band gap
2.9377
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1215
μB

Additional Information

Prototype ID

ABCDE7_37_spg4

Decomposition

LiTiPO5 CO2

Computed at

2023-05-09 00:30:15.736154

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: agm005278633).

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 agm005278633
data_agm005278633
_cell_length_a     6.31064
_cell_length_b     5.74528
_cell_length_c     8.65245
_cell_angle_alpha  86.29282
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.04989
_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 0.11538 0.25182 0.16346 1.00000
  Li2 Li 0.61538 0.74818 0.83654 1.00000
  Ti1 Ti 0.22018 0.78831 0.33909 1.00000
  Ti2 Ti 0.72018 0.21169 0.66091 1.00000
  P1 P 0.71872 0.73717 0.46231 1.00000
  P2 P 0.21872 0.26283 0.53769 1.00000
  C1 C 0.26937 0.74202 0.05930 1.00000
  C2 C 0.76937 0.25798 0.94070 1.00000
  O1 O 0.41574 0.19959 0.63706 1.00000
  O2 O 0.23650 0.94385 0.12202 1.00000
  O3 O 0.73164 0.43095 0.83262 1.00000
  O4 O 0.23164 0.56905 0.16738 1.00000
  O5 O 0.52281 0.80096 0.36223 1.00000
  O6 O 0.21368 0.12615 0.38918 1.00000
  O7 O 0.02281 0.19904 0.63777 1.00000
  O8 O 0.71368 0.87385 0.61082 1.00000
  O9 O 0.91574 0.80041 0.36294 1.00000
  O10 O 0.71893 0.47339 0.51110 1.00000
  O11 O 0.33383 0.71504 0.92740 1.00000
  O12 O 0.83383 0.28496 0.07260 1.00000
  O13 O 0.21893 0.52661 0.48890 1.00000
  O14 O 0.73650 0.05615 0.87798 1.00000
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