Li2VFe(As2O7)2

Alexandria ALEX

Alex-ID: agm011233338 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Li2VFe(As2O7)2

Alex-ID

agm011233338

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

602.31

Å³

Cell a

7.4927

Cell b

8.4200

Cell c

10.1944

α angle

90.00

β angle

110.53

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2VFe(As2O7)2

4.00 · 9.1%

2.00 · 4.5%

8.00 · 18.2%

28.00 · 63.6%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-1.9539

eV/atom

Corrected total energy

-304.8154

Raw total energy

-276.3212

Electronic Structure

Indirect band gap

1.6920

Direct band gap

1.6965

DOS at Fermi level

0.0000

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

ABC2D4E14_13_spg4

Decomposition

Li2VFe(As2O7)2

Computed at

2024-12-22 01:51:32

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: agm011233338).

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 agm011233338
data_agm011233338
_cell_length_a     7.49273
_cell_length_b     8.41995
_cell_length_c     10.19442
_cell_angle_alpha  90.00000
_cell_angle_beta   110.52766
_cell_angle_gamma  90.00000
_cell_volume       602.31203
_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 0.15437 0.35700 0.25016 1.00000
  Li2 Li 0.84538 0.85694 0.25061 1.00000
  Li3 Li 0.15462 0.35694 0.74939 1.00000
  Li4 Li 0.84563 0.85700 0.74984 1.00000
  V1 V 0.22993 0.00041 0.25629 1.00000
  V2 V 0.77007 0.50041 0.74371 1.00000
  Fe1 Fe 0.76446 0.50125 0.24267 1.00000
  Fe2 Fe 0.23554 0.00125 0.75733 1.00000
  As1 As 0.42165 0.78846 0.06176 1.00000
  As2 As 0.02099 0.67314 0.05704 1.00000
  As3 As 0.97788 0.17655 0.44235 1.00000
  As4 As 0.42038 0.78770 0.56065 1.00000
  As5 As 0.57962 0.28770 0.43935 1.00000
  As6 As 0.02212 0.67655 0.55765 1.00000
  As7 As 0.97901 0.17314 0.94296 1.00000
  As8 As 0.57835 0.28846 0.93824 1.00000
  O1 O 0.26319 0.63334 0.07526 1.00000
  O2 O 0.41267 0.95237 0.15755 1.00000
  O3 O 0.10915 0.17868 0.11755 1.00000
  O4 O 0.01343 0.85240 0.13206 1.00000
  O5 O 0.96958 0.52010 0.14671 1.00000
  O6 O 0.62958 0.33051 0.11012 1.00000
  O7 O 0.64029 0.70064 0.13175 1.00000
  O8 O 0.35986 0.20394 0.37180 1.00000
  O9 O 0.35545 0.82344 0.38626 1.00000
  O10 O 0.02696 0.02445 0.34993 1.00000
  O11 O 0.98249 0.35591 0.36540 1.00000
  O12 O 0.89214 0.68128 0.38392 1.00000
  O13 O 0.59364 0.45345 0.34736 1.00000
  O14 O 0.73549 0.13345 0.42082 1.00000
  O15 O 0.26451 0.63345 0.57918 1.00000
  O16 O 0.40636 0.95345 0.65264 1.00000
  O17 O 0.10786 0.18128 0.61608 1.00000
  O18 O 0.01751 0.85591 0.63460 1.00000
  O19 O 0.97304 0.52445 0.65007 1.00000
  O20 O 0.64455 0.32344 0.61374 1.00000
  O21 O 0.64014 0.70394 0.62820 1.00000
  O22 O 0.35971 0.20064 0.86825 1.00000
  O23 O 0.37042 0.83051 0.88988 1.00000
  O24 O 0.03042 0.02010 0.85329 1.00000
  O25 O 0.98657 0.35240 0.86794 1.00000
  O26 O 0.89085 0.67868 0.88245 1.00000
  O27 O 0.58733 0.45237 0.84245 1.00000
  O28 O 0.73681 0.13334 0.92474 1.00000

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