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Mn2P2O7

Alexandria ALEX

Alex-ID: agm013200414 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mn2P2O7
Alex-ID
agm013200414
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
264.70
ų
Cell a
6.5117
Å
Cell b
6.6686
Å
Cell c
6.8285
Å
α angle
82.08
°
β angle
65.06
°
γ angle
81.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2P2O7
Mn
4.00 · 18.2%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.5701
eV/atom
Corrected total energy
-184.2750
eV
Raw total energy
-167.7195
eV

Electronic Structure

Indirect band gap
3.1401
eV
Direct band gap
3.5572
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A2B2C7_13_spg2

Decomposition

Mn2P2O7

Computed at

2024-12-29 00:48:43

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: agm013200414).

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 agm013200414
data_agm013200414
_cell_length_a     6.51166
_cell_length_b     6.66865
_cell_length_c     6.82847
_cell_angle_alpha  82.07771
_cell_angle_beta   65.05766
_cell_angle_gamma  81.00399
_cell_volume       264.69934
_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 0.70867 0.15817 0.86055 1.00000
  Mn2 Mn 0.29133 0.84183 0.13945 1.00000
  Mn3 Mn 0.11166 0.66728 0.76156 1.00000
  Mn4 Mn 0.88834 0.33272 0.23844 1.00000
  P1 P 0.77079 0.83887 0.24290 1.00000
  P2 P 0.22921 0.16113 0.75710 1.00000
  P3 P 0.35790 0.37104 0.31508 1.00000
  P4 P 0.64210 0.62896 0.68492 1.00000
  O1 O 0.39846 0.23771 0.51782 1.00000
  O2 O 0.60154 0.76229 0.48218 1.00000
  O3 O 0.92029 0.99190 0.25335 1.00000
  O4 O 0.07971 0.00810 0.74665 1.00000
  O5 O 0.73103 0.40978 0.61450 1.00000
  O6 O 0.26897 0.59022 0.38550 1.00000
  O7 O 0.39662 0.64286 0.86211 1.00000
  O8 O 0.60338 0.35714 0.13789 1.00000
  O9 O 0.39356 0.06935 0.86188 1.00000
  O10 O 0.60644 0.93065 0.13812 1.00000
  O11 O 0.07088 0.34692 0.86487 1.00000
  O12 O 0.92912 0.65308 0.13513 1.00000
  O13 O 0.80245 0.73529 0.73228 1.00000
  O14 O 0.19755 0.26471 0.26772 1.00000
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