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LiTiMn(P2O7)2

Alexandria ALEX

Alex-ID: agm011027372 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiMn(P2O7)2
Alex-ID
agm011027372
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.67
ų
Cell a
5.0219
Å
Cell b
7.0712
Å
Cell c
8.1448
Å
α angle
88.72
°
β angle
88.89
°
γ angle
72.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiMn(P2O7)2
Li
1.00 · 4.8%
Ti
1.00 · 4.8%
Mn
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.7372
eV/atom
Corrected total energy
-167.5142
eV
Raw total energy
-156.0013
eV

Electronic Structure

Indirect band gap
1.3259
eV
Direct band gap
1.3522
eV
DOS at Fermi level
-0.0012
Total magnetisation
3.9847
μB

Additional Information

Prototype ID

ABCD4E14_9_spg1

Decomposition

LiMnP2O7 TiP2O7

Computed at

2024-04-22 16:50:43.251199

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: agm011027372).

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 agm011027372
data_agm011027372
_cell_length_a     5.02191
_cell_length_b     7.07115
_cell_length_c     8.14484
_cell_angle_alpha  88.71596
_cell_angle_beta   88.89412
_cell_angle_gamma  72.44916
_cell_volume       275.67215
_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 0.72924 0.06529 0.16375 1.00000
  Ti1 Ti 0.77636 0.72630 0.51312 1.00000
  Mn1 Mn 0.20590 0.27408 0.99817 1.00000
  P1 P 0.63403 0.49363 0.19784 1.00000
  P2 P 0.74923 0.10806 0.76957 1.00000
  P3 P 0.23802 0.88446 0.26762 1.00000
  P4 P 0.37542 0.49650 0.69457 1.00000
  O1 O 0.96555 0.84674 0.32587 1.00000
  O2 O 0.80322 0.92244 0.66429 1.00000
  O3 O 0.86416 0.46959 0.06724 1.00000
  O4 O 0.74138 0.52267 0.36872 1.00000
  O5 O 0.56363 0.63137 0.67752 1.00000
  O6 O 0.43206 0.90337 0.40449 1.00000
  O7 O 0.40893 0.70675 0.15133 1.00000
  O8 O 0.55382 0.27536 0.64741 1.00000
  O9 O 0.57097 0.09297 0.92593 1.00000
  O10 O 0.48815 0.33482 0.19851 1.00000
  O11 O 0.27419 0.49177 0.87170 1.00000
  O12 O 0.13984 0.55410 0.56960 1.00000
  O13 O 0.14304 0.06860 0.15471 1.00000
  O14 O 0.00951 0.15877 0.80963 1.00000
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