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MgMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm005227052 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgMn2(P2O7)2
Alex-ID
agm005227052
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.95
ų
Cell a
5.3662
Å
Cell b
5.7789
Å
Cell c
9.5680
Å
α angle
74.38
°
β angle
75.80
°
γ angle
81.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2(P2O7)2
Mg
1.00 · 4.8%
Mn
2.00 · 9.5%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-2.5268
eV/atom
Corrected total energy
-164.0510
eV
Raw total energy
-150.8572
eV

Electronic Structure

Indirect band gap
0.2910
eV
Direct band gap
0.2921
eV
DOS at Fermi level
0.8064
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

AB2C4D14_37_spg1

Decomposition

MnPO4 Mg(PO3)2

Computed at

2023-05-08 19:09:15.510102

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: agm005227052).

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 agm005227052
data_agm005227052
_cell_length_a     5.36617
_cell_length_b     5.77886
_cell_length_c     9.56796
_cell_angle_alpha  74.38493
_cell_angle_beta   75.79989
_cell_angle_gamma  81.48100
_cell_volume       275.95022
_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 0.32179 0.71662 0.56039 1.00000
  Mn1 Mn 0.52029 0.67682 0.17210 1.00000
  Mn2 Mn 0.71973 0.14113 0.60610 1.00000
  P1 P 0.86279 0.83389 0.36516 1.00000
  P2 P 0.35493 0.81034 0.86870 1.00000
  P3 P 0.66821 0.21944 0.14506 1.00000
  P4 P 0.12492 0.20570 0.68098 1.00000
  O1 O 0.12922 0.74042 0.39423 1.00000
  O2 O 0.71539 0.65134 0.33227 1.00000
  O3 O 0.30011 0.65373 0.77839 1.00000
  O4 O 0.56564 0.01923 0.10310 1.00000
  O5 O 0.78873 0.42515 0.02744 1.00000
  O6 O 0.09041 0.03529 0.58400 1.00000
  O7 O 0.13960 0.05710 0.84130 1.00000
  O8 O 0.89476 0.07237 0.23589 1.00000
  O9 O 0.66426 0.90877 0.50225 1.00000
  O10 O 0.28730 0.71340 0.03727 1.00000
  O11 O 0.61374 0.91862 0.80830 1.00000
  O12 O 0.46009 0.33666 0.25829 1.00000
  O13 O 0.37427 0.33453 0.60415 1.00000
  O14 O 0.87257 0.37113 0.67796 1.00000
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