Li2VCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010294232 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li2VCrAs2(O4F)2

Alex-ID

agm010294232

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

577.51

Å³

Cell a

5.5561

Cell b

7.4571

Cell c

14.6880

α angle

95.39

β angle

89.44

γ angle

107.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2VCrAs2(O4F)2

6.00 · 12.5%

3.00 · 6.3%

6.00 · 12.5%

24.00 · 50.0%

6.00 · 12.5%

Energy & Stability

Energy above hull

0.0212

eV/atom

Formation energy

-2.2933

eV/atom

Corrected total energy

-333.2045

Raw total energy

-305.2645

Electronic Structure

Indirect band gap

2.0686

Direct band gap

2.0976

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

ABC2D2E2F8_9_spg1

Decomposition

LiVAsO4F LiCrAsO4F

Computed at

2024-08-08 17:34:04.238488

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: agm010294232).

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 agm010294232
data_agm010294232
_cell_length_a     5.55614
_cell_length_b     7.45714
_cell_length_c     14.68796
_cell_angle_alpha  95.39374
_cell_angle_beta   89.44169
_cell_angle_gamma  107.56616
_cell_volume       577.50695
_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 0.63413 0.30322 0.00054 1.00000
  Li2 Li 0.70026 0.02827 0.33381 1.00000
  Li3 Li 0.96903 0.64039 0.33128 1.00000
  Li4 Li 0.02938 0.36142 0.66787 1.00000
  Li5 Li 0.30181 0.96999 0.66749 1.00000
  Li6 Li 0.36546 0.69653 0.99909 1.00000
  V1 V 0.33325 0.33320 0.33237 1.00000
  V2 V 0.99916 0.99808 0.50085 1.00000
  V3 V 0.33266 0.33309 0.83348 1.00000
  Cr1 Cr 0.00134 0.00161 0.00033 1.00000
  Cr2 Cr 0.66824 0.66904 0.16569 1.00000
  Cr3 Cr 0.66531 0.66498 0.66715 1.00000
  As1 As 0.05611 0.39647 0.14677 1.00000
  As2 As 0.27926 0.94099 0.18414 1.00000
  As3 As 0.61246 0.27406 0.51941 1.00000
  As4 As 0.38817 0.72348 0.48227 1.00000
  As5 As 0.72222 0.05574 0.81497 1.00000
  As6 As 0.94176 0.60916 0.85240 1.00000
  O1 O 0.95643 0.16184 0.10922 1.00000
  O2 O 0.33925 0.52343 0.10186 1.00000
  O3 O 0.82156 0.47776 0.10589 1.00000
  O4 O 0.25648 0.91283 0.06636 1.00000
  O5 O 0.37816 0.17572 0.22346 1.00000
  O6 O 0.07623 0.42392 0.26449 1.00000
  O7 O 0.99702 0.81523 0.22943 1.00000
  O8 O 0.51512 0.86150 0.22496 1.00000
  O9 O 0.59299 0.24601 0.40171 1.00000
  O10 O 0.28928 0.48922 0.44274 1.00000
  O11 O 0.15419 0.80600 0.44149 1.00000
  O12 O 0.33126 0.14558 0.56469 1.00000
  O13 O 0.66830 0.85035 0.43629 1.00000
  O14 O 0.84411 0.18909 0.56055 1.00000
  O15 O 0.71242 0.50843 0.55764 1.00000
  O16 O 0.41228 0.75376 0.60008 1.00000
  O17 O 0.49266 0.14367 0.77456 1.00000
  O18 O 0.00373 0.18228 0.76908 1.00000
  O19 O 0.91697 0.57609 0.73451 1.00000
  O20 O 0.61708 0.82151 0.77678 1.00000
  O21 O 0.74523 0.08749 0.93290 1.00000
  O22 O 0.17200 0.52177 0.89267 1.00000
  O23 O 0.66026 0.48356 0.89865 1.00000
  O24 O 0.04689 0.84335 0.89010 1.00000
  F1 F 0.72202 0.79576 0.04886 1.00000
  F2 F 0.04888 0.12180 0.38113 1.00000
  F3 F 0.61821 0.54655 0.28179 1.00000
  F4 F 0.38411 0.45978 0.71302 1.00000
  F5 F 0.94652 0.87047 0.62137 1.00000
  F6 F 0.28035 0.20557 0.95384 1.00000

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