Mn2Al(P2O7)2

Alexandria ALEX

Alex-ID: agm011024178 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mn2Al(P2O7)2

Alex-ID

agm011024178

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

262.68

Å³

Cell a

4.8672

Cell b

6.8993

Cell c

8.1533

α angle

90.38

β angle

93.15

γ angle

106.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2Al(P2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0303

eV/atom

Formation energy

-2.6734

eV/atom

Corrected total energy

-169.2800

Raw total energy

-156.0863

Electronic Structure

Indirect band gap

1.2211

Direct band gap

1.2895

DOS at Fermi level

-0.0018

Total magnetisation

8.9722

μB

Additional Information

Prototype ID

AB2C4D14_52_spg1

Decomposition

Mn7(P2O7)4 MnPO4 Al(PO3)3 AlPO4

Computed at

2024-04-08 11:55:34

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: agm011024178).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011024178
data_agm011024178
_cell_length_a     4.86717
_cell_length_b     6.89933
_cell_length_c     8.15329
_cell_angle_alpha  90.38459
_cell_angle_beta   93.15445
_cell_angle_gamma  106.03029
_cell_volume       262.67568
_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 0.18055 0.70341 0.61356 1.00000
  Mn2 Mn 0.76162 0.24753 0.49557 1.00000
  Al1 Al 0.20401 0.72280 0.01734 1.00000
  P1 P 0.61378 0.48427 0.81770 1.00000
  P2 P 0.77563 0.88791 0.22815 1.00000
  P3 P 0.21690 0.08559 0.73888 1.00000
  P4 P 0.38830 0.49878 0.31022 1.00000
  O1 O 0.96463 0.16581 0.68692 1.00000
  O2 O 0.86866 0.07607 0.33980 1.00000
  O3 O 0.85116 0.54210 0.94865 1.00000
  O4 O 0.73329 0.48673 0.64292 1.00000
  O5 O 0.54048 0.33261 0.32432 1.00000
  O6 O 0.36780 0.02686 0.59179 1.00000
  O7 O 0.44308 0.25384 0.85108 1.00000
  O8 O 0.61761 0.71535 0.35734 1.00000
  O9 O 0.56380 0.89096 0.08483 1.00000
  O10 O 0.39762 0.61133 0.81855 1.00000
  O11 O 0.27096 0.50803 0.13614 1.00000
  O12 O 0.16684 0.48447 0.44144 1.00000
  O13 O 0.12870 0.89626 0.84342 1.00000
  O14 O 0.04176 0.83314 0.18021 1.00000

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