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MgMnFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011019976 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgMnFe(P2O7)2
Alex-ID
agm011019976
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.84
ų
Cell a
5.0270
Å
Cell b
6.8601
Å
Cell c
8.1321
Å
α angle
93.22
°
β angle
92.82
°
γ angle
106.50
°

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
0.0251
eV/atom
Formation energy
-2.5847
eV/atom
Corrected total energy
-164.5608
eV
Raw total energy
-150.3148
eV

Electronic Structure

Indirect band gap
1.3278
eV
Direct band gap
1.3589
eV
DOS at Fermi level
-0.0011
Total magnetisation
8.9613
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

FePO4 Mg(PO3)2 MnPO4

Computed at

2024-04-23 03:13:59.383832

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: agm011019976).

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 agm011019976
data_agm011019976
_cell_length_a     5.02697
_cell_length_b     6.86008
_cell_length_c     8.13214
_cell_angle_alpha  93.21996
_cell_angle_beta   92.82356
_cell_angle_gamma  106.50122
_cell_volume       267.84171
_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 0.70636 0.20383 0.87295 1.00000
  Mn1 Mn 0.47166 0.69443 0.02610 1.00000
  Fe1 Fe 0.49398 0.27178 0.48553 1.00000
  P1 P 0.86813 0.46970 0.18649 1.00000
  P2 P 0.16814 0.95064 0.78426 1.00000
  P3 P 0.88155 0.06109 0.27612 1.00000
  P4 P 0.11949 0.52182 0.68121 1.00000
  O1 O 0.18841 0.10626 0.32750 1.00000
  O2 O 0.36214 0.12289 0.69672 1.00000
  O3 O 0.68332 0.48281 0.02773 1.00000
  O4 O 0.72086 0.47545 0.34407 1.00000
  O5 O 0.81823 0.38521 0.67701 1.00000
  O6 O 0.70347 0.08159 0.41717 1.00000
  O7 O 0.85877 0.22854 0.14004 1.00000
  O8 O 0.10362 0.74999 0.66109 1.00000
  O9 O 0.35848 0.92830 0.93652 1.00000
  O10 O 0.16515 0.59987 0.19080 1.00000
  O11 O 0.24186 0.51189 0.85761 1.00000
  O12 O 0.29149 0.47342 0.54683 1.00000
  O13 O 0.77157 0.85927 0.17063 1.00000
  O14 O 0.89853 0.98803 0.82685 1.00000
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