MnV2P2(H4O7)2

Alexandria ALEX

Alex-ID: agm005288461 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

MnV2P2(H4O7)2

Alex-ID

agm005288461

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

338.26

Å³

Cell a

7.2107

Cell b

6.8575

Cell c

6.8632

α angle

93.66

β angle

87.84

γ angle

91.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnV2P2(H4O7)2

1.00 · 3.7%

2.00 · 7.4%

8.00 · 29.6%

14.00 · 51.9%

Energy & Stability

Energy above hull

0.4264

eV/atom

Formation energy

-1.6203

eV/atom

Corrected total energy

-177.3081

Raw total energy

-162.4312

Electronic Structure

Indirect band gap

1.3844

Direct band gap

1.4445

DOS at Fermi level

-0.0009

Total magnetisation

7.0000

μB

Additional Information

Prototype ID

AB2C2D8E14_9_spg2

Decomposition

VPHO5 MnV2O6 Mn7P6(HO6)4 VP(H2O3)2 H2O

Computed at

2023-05-11 04:41:03.214031

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: agm005288461).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005288461
data_agm005288461
_cell_length_a     7.21067
_cell_length_b     6.85746
_cell_length_c     6.86315
_cell_angle_alpha  93.65944
_cell_angle_beta   87.84057
_cell_angle_gamma  91.94268
_cell_volume       338.26042
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.69587 0.85397 0.71296 1.00000
  V2 V 0.30413 0.14603 0.28704 1.00000
  P1 P 0.75886 0.05971 0.29879 1.00000
  P2 P 0.24114 0.94029 0.70121 1.00000
  H1 H 0.17285 0.79687 0.41448 1.00000
  H2 H 0.28855 0.78532 0.16125 1.00000
  H3 H 0.68543 0.45316 0.55546 1.00000
  H4 H 0.30366 0.45170 0.09628 1.00000
  H5 H 0.69634 0.54830 0.90372 1.00000
  H6 H 0.31457 0.54684 0.44454 1.00000
  H7 H 0.82715 0.20313 0.58552 1.00000
  H8 H 0.71145 0.21468 0.83875 1.00000
  O1 O 0.74673 0.88318 0.44210 1.00000
  O2 O 0.61328 0.54822 0.64529 1.00000
  O3 O 0.19659 0.74868 0.55164 1.00000
  O4 O 0.60437 0.45760 0.83271 1.00000
  O5 O 0.80237 0.11884 0.78602 1.00000
  O6 O 0.17257 0.24086 0.11415 1.00000
  O7 O 0.44346 0.91160 0.77252 1.00000
  O8 O 0.82743 0.75914 0.88585 1.00000
  O9 O 0.39563 0.54240 0.16729 1.00000
  O10 O 0.80341 0.25132 0.44836 1.00000
  O11 O 0.38672 0.45178 0.35471 1.00000
  O12 O 0.55654 0.08840 0.22748 1.00000
  O13 O 0.19763 0.88116 0.21398 1.00000
  O14 O 0.25327 0.11682 0.55790 1.00000

Get direct link