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MnAlFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011024216 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MnAlFe(P2O7)2
Alex-ID
agm011024216
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.13
ų
Cell a
4.8635
Å
Cell b
6.8597
Å
Cell c
8.1653
Å
α angle
90.68
°
β angle
92.98
°
γ angle
106.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAlFe(P2O7)2
Mn
1.00 · 4.8%
Al
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-2.6394
eV/atom
Corrected total energy
-167.8587
eV
Raw total energy
-153.6128
eV

Electronic Structure

Indirect band gap
1.3056
eV
Direct band gap
1.3388
eV
DOS at Fermi level
-0.0028
Total magnetisation
8.0013
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

Mn(PO3)2 FePO4 AlPO4

Computed at

2024-04-08 12:12:59

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: agm011024216).

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 agm011024216
data_agm011024216
_cell_length_a     4.86346
_cell_length_b     6.85974
_cell_length_c     8.16533
_cell_angle_alpha  90.67606
_cell_angle_beta   92.97721
_cell_angle_gamma  106.20799
_cell_volume       261.13389
_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 0.76211 0.24935 0.49530 1.00000
  Al1 Al 0.20350 0.72108 0.01701 1.00000
  Fe1 Fe 0.19066 0.70323 0.61811 1.00000
  P1 P 0.61450 0.48324 0.81822 1.00000
  P2 P 0.77727 0.89096 0.22626 1.00000
  P3 P 0.21407 0.08104 0.73668 1.00000
  P4 P 0.38722 0.50240 0.31210 1.00000
  O1 O 0.96477 0.16312 0.68388 1.00000
  O2 O 0.87041 0.08253 0.33622 1.00000
  O3 O 0.84763 0.53911 0.95149 1.00000
  O4 O 0.73933 0.48870 0.64473 1.00000
  O5 O 0.53411 0.33312 0.32822 1.00000
  O6 O 0.36615 0.01811 0.59103 1.00000
  O7 O 0.44246 0.25046 0.84803 1.00000
  O8 O 0.62001 0.71920 0.35642 1.00000
  O9 O 0.56458 0.89124 0.08330 1.00000
  O10 O 0.39553 0.60898 0.82004 1.00000
  O11 O 0.26750 0.50733 0.13852 1.00000
  O12 O 0.16578 0.49224 0.44372 1.00000
  O13 O 0.12545 0.89131 0.84137 1.00000
  O14 O 0.04413 0.83709 0.17823 1.00000
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