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Li2MnGa(P2O7)2

Alexandria ALEX

Alex-ID: agm011232166 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li2MnGa(P2O7)2
Alex-ID
agm011232166
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.79
ų
Cell a
4.8204
Å
Cell b
7.0356
Å
Cell c
8.2453
Å
α angle
88.14
°
β angle
89.22
°
γ angle
71.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnGa(P2O7)2
Li
2.00 · 9.1%
Mn
1.00 · 4.5%
Ga
1.00 · 4.5%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.6036
eV/atom
Corrected total energy
-164.3611
eV
Raw total energy
-152.8482
eV

Electronic Structure

Indirect band gap
1.3919
eV
Direct band gap
1.3919
eV
DOS at Fermi level
-0.0006
Total magnetisation
3.9666
μB

Additional Information

Prototype ID

ABC2D4E14_7_spg1

Decomposition

LiMnP2O7 LiPO3 GaPO4

Computed at

2025-03-05 05:52:52

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: agm011232166).

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 agm011232166
data_agm011232166
_cell_length_a     4.82040
_cell_length_b     7.03559
_cell_length_c     8.24532
_cell_angle_alpha  88.13734
_cell_angle_beta   89.22218
_cell_angle_gamma  71.33689
_cell_volume       264.78911
_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 0.68195 0.82381 0.65339 1.00000
  Li2 Li 0.32708 0.17441 0.15103 1.00000
  Mn1 Mn 0.71325 0.76879 0.01575 1.00000
  Ga1 Ga 0.28510 0.22951 0.51527 1.00000
  P1 P 0.71068 0.41048 0.72269 1.00000
  P2 P 0.27879 0.59138 0.23503 1.00000
  P3 P 0.10191 0.01931 0.83453 1.00000
  P4 P 0.89805 0.98721 0.33489 1.00000
  O1 O 0.31766 0.97706 0.97741 1.00000
  O2 O 0.68586 0.02254 0.47972 1.00000
  O3 O 0.90184 0.40822 0.57199 1.00000
  O4 O 0.09666 0.59021 0.08330 1.00000
  O5 O 0.90466 0.24811 0.85889 1.00000
  O6 O 0.08887 0.75048 0.36271 1.00000
  O7 O 0.89965 0.88830 0.83931 1.00000
  O8 O 0.11467 0.10598 0.33912 1.00000
  O9 O 0.44423 0.34732 0.68623 1.00000
  O10 O 0.55446 0.64570 0.19173 1.00000
  O11 O 0.63141 0.60965 0.80702 1.00000
  O12 O 0.36071 0.38738 0.32387 1.00000
  O13 O 0.25516 0.00448 0.66935 1.00000
  O14 O 0.74736 0.00967 0.17135 1.00000
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