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Li4Mn3V(AsO4)4

Alexandria ALEX

Alex-ID: agm010933833 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Li4Mn3V(AsO4)4
Alex-ID
agm010933833
Elements
5
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
328.88
ų
Cell a
4.9736
Å
Cell b
6.2234
Å
Cell c
10.6253
Å
α angle
90.00
°
β angle
90.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mn3V(AsO4)4
Li
4.00 · 14.3%
Mn
3.00 · 10.7%
V
1.00 · 3.6%
As
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
-1.8376
eV/atom
Corrected total energy
-193.6651
eV
Raw total energy
-175.7039
eV

Electronic Structure

Indirect band gap
0.7365
eV
Direct band gap
0.7395
eV
DOS at Fermi level
-0.2013
Total magnetisation
-9.9994
μB

Additional Information

Prototype ID

AB3C4D4E16_17_spg6

Decomposition

Li3AsO4 LiMnAsO4 V3O5 As2O3

Computed at

2025-03-05 06:32:46

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: agm010933833).

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 agm010933833
data_agm010933833
_cell_length_a     4.97361
_cell_length_b     6.22338
_cell_length_c     10.62534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.15561
_cell_angle_gamma  90.00000
_cell_volume       328.88185
_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 0.00190 0.75009 0.99623 1.00000
  Li2 Li 0.00190 0.24991 0.99623 1.00000
  Li3 Li 0.50163 0.24814 0.50026 1.00000
  Li4 Li 0.50163 0.75186 0.50026 1.00000
  Mn1 Mn 0.97920 0.50000 0.72337 1.00000
  Mn2 Mn 0.51769 0.50000 0.22700 1.00000
  Mn3 Mn 0.47820 0.00000 0.77671 1.00000
  V1 V 0.00910 0.00000 0.27143 1.00000
  As1 As 0.92953 0.00000 0.59220 1.00000
  As2 As 0.56756 0.00000 0.09034 1.00000
  As3 As 0.43178 0.50000 0.90980 1.00000
  As4 As 0.07226 0.50000 0.40902 1.00000
  O1 O 0.78756 0.00000 0.44345 1.00000
  O2 O 0.77455 0.78356 0.66557 1.00000
  O3 O 0.77455 0.21644 0.66557 1.00000
  O4 O 0.72737 0.50000 0.40392 1.00000
  O5 O 0.77731 0.50000 0.90242 1.00000
  O6 O 0.72321 0.78364 0.16629 1.00000
  O7 O 0.72321 0.21636 0.16629 1.00000
  O8 O 0.70881 0.00000 0.94172 1.00000
  O9 O 0.29470 0.50000 0.05933 1.00000
  O10 O 0.27520 0.28373 0.83651 1.00000
  O11 O 0.27520 0.71627 0.83651 1.00000
  O12 O 0.22350 0.00000 0.09109 1.00000
  O13 O 0.27517 0.00000 0.59864 1.00000
  O14 O 0.22988 0.28360 0.33556 1.00000
  O15 O 0.22988 0.71640 0.33556 1.00000
  O16 O 0.20868 0.50000 0.55908 1.00000
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