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Li2MnV(P2O7)2

Alexandria ALEX

Alex-ID: agm005274681 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li2MnV(P2O7)2
Alex-ID
agm005274681
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
271.55
ų
Cell a
4.8538
Å
Cell b
7.0788
Å
Cell c
8.3395
Å
α angle
91.69
°
β angle
89.48
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnV(P2O7)2
Li
2.00 · 9.1%
Mn
1.00 · 4.5%
V
1.00 · 4.5%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.6502
eV/atom
Corrected total energy
-171.4739
eV
Raw total energy
-158.2790
eV

Electronic Structure

Indirect band gap
0.5929
eV
Direct band gap
0.6412
eV
DOS at Fermi level
-0.1984
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D4E14_7_spg1

Decomposition

LiMn2P3O10 LiV2(PO4)3 LiPO3

Computed at

2023-05-08 22:57:35.635345

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: agm005274681).

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 agm005274681
data_agm005274681
_cell_length_a     4.85385
_cell_length_b     7.07883
_cell_length_c     8.33952
_cell_angle_alpha  91.68573
_cell_angle_beta   89.47697
_cell_angle_gamma  108.54152
_cell_volume       271.55145
_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 0.82594 0.32844 0.14053 1.00000
  Li2 Li 0.17736 0.67207 0.64374 1.00000
  Mn1 Mn 0.20902 0.72779 0.00115 1.00000
  V1 V 0.78817 0.27465 0.50072 1.00000
  P1 P 0.59818 0.47792 0.82401 1.00000
  P2 P 0.77969 0.90872 0.21384 1.00000
  P3 P 0.21658 0.08831 0.71198 1.00000
  P4 P 0.39859 0.51881 0.31917 1.00000
  O1 O 0.95909 0.15841 0.67371 1.00000
  O2 O 0.85674 0.11080 0.30068 1.00000
  O3 O 0.81145 0.52251 0.96624 1.00000
  O4 O 0.75211 0.49590 0.66170 1.00000
  O5 O 0.60944 0.39697 0.32568 1.00000
  O6 O 0.40575 0.08871 0.56277 1.00000
  O7 O 0.41043 0.24794 0.84693 1.00000
  O8 O 0.59449 0.75126 0.34238 1.00000
  O9 O 0.59460 0.90328 0.06402 1.00000
  O10 O 0.38923 0.60262 0.82791 1.00000
  O11 O 0.24322 0.49265 0.15870 1.00000
  O12 O 0.18980 0.48662 0.46297 1.00000
  O13 O 0.13430 0.88899 0.79329 1.00000
  O14 O 0.05585 0.85662 0.17231 1.00000
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