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Mn(PO4)2

Alexandria ALEX

Alex-ID: agm005258540 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Mn(PO4)2
Alex-ID
agm005258540
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
297.65
ų
Cell a
5.3735
Å
Cell b
7.7517
Å
Cell c
10.2907
Å
α angle
43.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(PO4)2
Mn
2.00 · 9.1%
P
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.3551
eV/atom
Formation energy
-1.8259
eV/atom
Corrected total energy
-159.4797
eV
Raw total energy
-144.8813
eV

Electronic Structure

Indirect band gap
0.1374
eV
Direct band gap
0.1435
eV
DOS at Fermi level
2.4082
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C8_1330_spg14

Decomposition

Mn2P4O13 Mn(PO3)3 MnO8

Computed at

2023-05-09 10:43:05.964395

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: agm005258540).

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 agm005258540
data_agm005258540
_cell_length_a     5.37349
_cell_length_b     7.75174
_cell_length_c     10.29072
_cell_angle_alpha  43.97803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.64599
_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 0.24979 0.99933 0.49822 1.00000
  Mn2 Mn 0.75021 0.99933 0.99822 1.00000
  P1 P 0.11561 0.68020 0.39424 1.00000
  P2 P 0.61554 0.31838 0.10219 1.00000
  P3 P 0.38446 0.31838 0.60219 1.00000
  P4 P 0.88439 0.68020 0.89424 1.00000
  O1 O 0.09125 0.38732 0.60147 1.00000
  O2 O 0.59116 0.61129 0.89497 1.00000
  O3 O 0.40884 0.61129 0.39497 1.00000
  O4 O 0.90875 0.38732 0.10147 1.00000
  O5 O 0.09560 0.86519 0.40220 1.00000
  O6 O 0.59575 0.13338 0.09422 1.00000
  O7 O 0.40425 0.13338 0.59422 1.00000
  O8 O 0.90440 0.86519 0.90220 1.00000
  O9 O 0.95643 0.72475 0.25333 1.00000
  O10 O 0.45619 0.27382 0.24303 1.00000
  O11 O 0.54381 0.27382 0.74303 1.00000
  O12 O 0.04357 0.72475 0.75333 1.00000
  O13 O 0.00807 0.20216 0.91231 1.00000
  O14 O 0.50789 0.79673 0.58402 1.00000
  O15 O 0.49211 0.79673 0.08402 1.00000
  O16 O 0.99193 0.20216 0.41231 1.00000
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