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MgVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005261995 · Space group: P1 (#1)

Basic Information

Formula
MgVFe(P2O7)2
Alex-ID
agm005261995
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.41
ų
Cell a
4.9665
Å
Cell b
6.9264
Å
Cell c
8.3730
Å
α angle
89.67
°
β angle
88.37
°
γ angle
71.11
°

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
0.0174
eV/atom
Formation energy
-2.6654
eV/atom
Corrected total energy
-166.2041
eV
Raw total energy
-151.9570
eV

Electronic Structure

Indirect band gap
1.9792
eV
Direct band gap
2.0045
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 19:24:35.031542

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: agm005261995).

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 agm005261995
data_agm005261995
_cell_length_a     4.96653
_cell_length_b     6.92636
_cell_length_c     8.37296
_cell_angle_alpha  89.66721
_cell_angle_beta   88.37123
_cell_angle_gamma  71.11284
_cell_volume       272.41017
_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 0.19299 0.31165 0.36557 1.00000
  V1 V 0.77248 0.74528 0.50463 1.00000
  Fe1 Fe 0.19541 0.27951 0.97890 1.00000
  P1 P 0.61215 0.52557 0.17931 1.00000
  P2 P 0.77705 0.09585 0.77641 1.00000
  P3 P 0.22621 0.92572 0.27755 1.00000
  P4 P 0.37593 0.49237 0.68023 1.00000
  O1 O 0.99409 0.84449 0.33674 1.00000
  O2 O 0.85560 0.90084 0.67727 1.00000
  O3 O 0.81558 0.47463 0.03748 1.00000
  O4 O 0.76829 0.51354 0.34023 1.00000
  O5 O 0.51800 0.65135 0.64615 1.00000
  O6 O 0.39922 0.97925 0.41257 1.00000
  O7 O 0.43341 0.76396 0.15627 1.00000
  O8 O 0.60715 0.26880 0.64786 1.00000
  O9 O 0.58177 0.10064 0.92118 1.00000
  O10 O 0.40109 0.40498 0.19020 1.00000
  O11 O 0.25719 0.50098 0.84971 1.00000
  O12 O 0.15175 0.49646 0.55243 1.00000
  O13 O 0.11636 0.12641 0.18258 1.00000
  O14 O 0.04543 0.14386 0.81786 1.00000
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