Li2MnV4(AsO5)4

Alexandria ALEX

Alex-ID: agm010893083 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2MnV4(AsO5)4

Alex-ID

agm010893083

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

387.21

Å³

Cell a

6.5982

Cell b

7.5890

Cell c

7.7340

α angle

89.51

β angle

89.74

γ angle

89.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2MnV4(AsO5)4

2.00 · 6.5%

1.00 · 3.2%

4.00 · 12.9%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.0155

eV/atom

Formation energy

-2.1194

eV/atom

Corrected total energy

-232.9352

Raw total energy

-210.4805

Electronic Structure

Indirect band gap

1.5633

Direct band gap

1.6722

DOS at Fermi level

-0.0001

Total magnetisation

9.0000

μB

Additional Information

Prototype ID

AB2C4D4E20_2_spg2

Decomposition

VO2 LiVAsO5 Mn(AsO3)2

Computed at

2024-12-05 10:57:02

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: agm010893083).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010893083
data_agm010893083
_cell_length_a     6.59816
_cell_length_b     7.58898
_cell_length_c     7.73404
_cell_angle_alpha  89.50872
_cell_angle_beta   89.74116
_cell_angle_gamma  89.18174
_cell_volume       387.21111
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  V1 V 0.25346 0.83617 0.27145 1.00000
  V2 V 0.75512 0.67330 0.77805 1.00000
  V3 V 0.74654 0.16383 0.72855 1.00000
  V4 V 0.24488 0.32670 0.22195 1.00000
  As1 As 0.74778 0.87933 0.37642 1.00000
  As2 As 0.24745 0.62431 0.88211 1.00000
  As3 As 0.25222 0.12067 0.62358 1.00000
  As4 As 0.75255 0.37569 0.11789 1.00000
  O1 O 0.54670 0.36330 0.25802 1.00000
  O2 O 0.45548 0.13210 0.75796 1.00000
  O3 O 0.45330 0.63670 0.74198 1.00000
  O4 O 0.54452 0.86790 0.24204 1.00000
  O5 O 0.73620 0.56962 0.00624 1.00000
  O6 O 0.25154 0.93236 0.50579 1.00000
  O7 O 0.26380 0.43038 0.99376 1.00000
  O8 O 0.74846 0.06764 0.49421 1.00000
  O9 O 0.25921 0.61520 0.33410 1.00000
  O10 O 0.76727 0.89028 0.81606 1.00000
  O11 O 0.74079 0.38480 0.66590 1.00000
  O12 O 0.23273 0.10972 0.18394 1.00000
  O13 O 0.04701 0.61542 0.74037 1.00000
  O14 O 0.95299 0.86882 0.24109 1.00000
  O15 O 0.95299 0.38458 0.25963 1.00000
  O16 O 0.04701 0.13118 0.75891 1.00000
  O17 O 0.24864 0.31180 0.49249 1.00000
  O18 O 0.77111 0.19358 0.99087 1.00000
  O19 O 0.75136 0.68820 0.50751 1.00000
  O20 O 0.22889 0.80642 0.00913 1.00000

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