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MgVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005238664 · Space group: P1 (#1)

Basic Information

Formula
MgVFe(P2O7)2
Alex-ID
agm005238664
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.71
ų
Cell a
4.9212
Å
Cell b
6.9339
Å
Cell c
8.3830
Å
α angle
89.76
°
β angle
89.17
°
γ angle
108.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVFe(P2O7)2
Mg
1.00 · 4.8%
V
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.6633
eV/atom
Corrected total energy
-166.1600
eV
Raw total energy
-151.9129
eV

Electronic Structure

Indirect band gap
1.5655
eV
Direct band gap
1.5696
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Mg2P2O7 Mg(PO3)2 VPO4 VP2O7 Fe3(P2O7)2

Computed at

2023-05-08 21:25:26.602795

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: agm005238664).

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 agm005238664
data_agm005238664
_cell_length_a     4.92121
_cell_length_b     6.93389
_cell_length_c     8.38304
_cell_angle_alpha  89.76387
_cell_angle_beta   89.17171
_cell_angle_gamma  108.82927
_cell_volume       270.70700
_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 0.81342 0.31072 0.13250 1.00000
  V1 V 0.79307 0.28233 0.51276 1.00000
  Fe1 Fe 0.23143 0.74924 0.98981 1.00000
  P1 P 0.62021 0.49443 0.81858 1.00000
  P2 P 0.78150 0.92001 0.21951 1.00000
  P3 P 0.21315 0.09899 0.72343 1.00000
  P4 P 0.39139 0.52181 0.31936 1.00000
  O1 O 0.94370 0.15172 0.68499 1.00000
  O2 O 0.88876 0.12088 0.31208 1.00000
  O3 O 0.84547 0.50198 0.95027 1.00000
  O4 O 0.74138 0.50459 0.65128 1.00000
  O5 O 0.60588 0.39958 0.31381 1.00000
  O6 O 0.40198 0.10261 0.57660 1.00000
  O7 O 0.39261 0.26914 0.85166 1.00000
  O8 O 0.57556 0.75823 0.34168 1.00000
  O9 O 0.60038 0.96862 0.08332 1.00000
  O10 O 0.46838 0.64956 0.84821 1.00000
  O11 O 0.23946 0.50670 0.15675 1.00000
  O12 O 0.18773 0.47270 0.46049 1.00000
  O13 O 0.13659 0.90435 0.82316 1.00000
  O14 O 0.01679 0.83975 0.16317 1.00000
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