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MgMnFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011029323 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgMnFe(P2O7)2
Alex-ID
agm011029323
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.27
ų
Cell a
4.9533
Å
Cell b
6.8717
Å
Cell c
8.3374
Å
α angle
90.49
°
β angle
92.90
°
γ angle
107.47
°

Composition

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

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-2.5909
eV/atom
Corrected total energy
-164.6893
eV
Raw total energy
-150.4433
eV

Electronic Structure

Indirect band gap
1.4504
eV
Direct band gap
1.4504
eV
DOS at Fermi level
-0.0002
Total magnetisation
8.9714
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

FePO4 Mg(PO3)2 MnPO4

Computed at

2024-04-08 14:31:54

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: agm011029323).

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 agm011029323
data_agm011029323
_cell_length_a     4.95326
_cell_length_b     6.87173
_cell_length_c     8.33743
_cell_angle_alpha  90.48527
_cell_angle_beta   92.90312
_cell_angle_gamma  107.46703
_cell_volume       270.26905
_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 0.18365 0.69286 0.13001 1.00000
  Mn1 Mn 0.76485 0.25420 0.99507 1.00000
  Fe1 Fe 0.20116 0.72199 0.51852 1.00000
  P1 P 0.39186 0.50921 0.81988 1.00000
  P2 P 0.20671 0.07384 0.22013 1.00000
  P3 P 0.78497 0.90343 0.72803 1.00000
  P4 P 0.61097 0.47608 0.31357 1.00000
  O1 O 0.05356 0.85725 0.68256 1.00000
  O2 O 0.10843 0.88060 0.32106 1.00000
  O3 O 0.18144 0.50643 0.95042 1.00000
  O4 O 0.26547 0.50196 0.64954 1.00000
  O5 O 0.40098 0.60187 0.30777 1.00000
  O6 O 0.58223 0.90089 0.58394 1.00000
  O7 O 0.62943 0.72884 0.85333 1.00000
  O8 O 0.43276 0.24056 0.33355 1.00000
  O9 O 0.35732 0.01018 0.08040 1.00000
  O10 O 0.53729 0.34275 0.83827 1.00000
  O11 O 0.75744 0.48845 0.14939 1.00000
  O12 O 0.82459 0.52506 0.45389 1.00000
  O13 O 0.87134 0.09748 0.83303 1.00000
  O14 O 0.96471 0.15815 0.17107 1.00000
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