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MgVFe(As2O7)2

Alexandria ALEX

Alex-ID: agm011028063 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgVFe(As2O7)2
Alex-ID
agm011028063
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.89
ų
Cell a
5.1064
Å
Cell b
7.2832
Å
Cell c
8.5238
Å
α angle
89.15
°
β angle
89.41
°
γ angle
69.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVFe(As2O7)2
Mg
1.00 · 4.8%
V
1.00 · 4.8%
Fe
1.00 · 4.8%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.9330
eV/atom
Corrected total energy
-147.7823
eV
Raw total energy
-133.5352
eV

Electronic Structure

Indirect band gap
1.4928
eV
Direct band gap
1.5120
eV
DOS at Fermi level
-0.0002
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

VAsO4 FeAsO4 Mg(AsO3)2

Computed at

2024-05-15 01:59:08.243509

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: agm011028063).

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 agm011028063
data_agm011028063
_cell_length_a     5.10641
_cell_length_b     7.28318
_cell_length_c     8.52376
_cell_angle_alpha  89.14508
_cell_angle_beta   89.41213
_cell_angle_gamma  69.50025
_cell_volume       296.89390
_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
  Mg1 Mg 0.50617 0.31614 0.12996 1.00000
  V1 V 0.50677 0.27685 0.50949 1.00000
  Fe1 Fe 0.48728 0.75198 0.99116 1.00000
  As1 As 0.11329 0.50173 0.81677 1.00000
  As2 As 0.88146 0.92544 0.21845 1.00000
  As3 As 0.10259 0.08776 0.71867 1.00000
  As4 As 0.87946 0.51572 0.32825 1.00000
  O1 O 0.75737 0.13812 0.68289 1.00000
  O2 O 0.76438 0.14982 0.30735 1.00000
  O3 O 0.34264 0.51327 0.96166 1.00000
  O4 O 0.23340 0.49795 0.63234 1.00000
  O5 O 0.23410 0.38860 0.31310 1.00000
  O6 O 0.29209 0.09731 0.55521 1.00000
  O7 O 0.11322 0.26099 0.86681 1.00000
  O8 O 0.83006 0.76606 0.36446 1.00000
  O9 O 0.64228 0.97260 0.06768 1.00000
  O10 O 0.78756 0.66533 0.83795 1.00000
  O11 O 0.72998 0.51285 0.14810 1.00000
  O12 O 0.71017 0.46565 0.48377 1.00000
  O13 O 0.22330 0.87799 0.82720 1.00000
  O14 O 0.22333 0.84576 0.17215 1.00000
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