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Mg3PO6

Alexandria ALEX

Alex-ID: agm003579409 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Mg3PO6
Alex-ID
agm003579409
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
185.43
ų
Cell a
4.9715
Å
Cell b
5.1790
Å
Cell c
7.2022
Å
α angle
90.00
°
β angle
89.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3PO6
Mg
6.00 · 30.0%
P
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2875
eV/atom
Formation energy
-2.6446
eV/atom
Corrected total energy
-132.7777
eV
Raw total energy
-124.3503
eV

Electronic Structure

Indirect band gap
0.0330
eV
Direct band gap
0.0330
eV
DOS at Fermi level
9.4038
Total magnetisation
2.1254
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

MgO8 Mg3(PO4)2 MgO

Computed at

2022-03-31 18:52:41.019409

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: agm003579409).

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 agm003579409
data_agm003579409
_cell_length_a     4.97152
_cell_length_b     5.17905
_cell_length_c     7.20218
_cell_angle_alpha  90.00000
_cell_angle_beta   89.49126
_cell_angle_gamma  90.00000
_cell_volume       185.43243
_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 0.52131 0.94066 0.75867 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.47869 0.05934 0.24133 1.00000
  Mg4 Mg 0.02131 0.55934 0.25867 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.97869 0.44066 0.74133 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  O1 O 0.72318 0.18201 0.94427 1.00000
  O2 O 0.66674 0.22814 0.57738 1.00000
  O3 O 0.62658 0.44265 0.28171 1.00000
  O4 O 0.37342 0.55735 0.71829 1.00000
  O5 O 0.33326 0.77186 0.42262 1.00000
  O6 O 0.27682 0.81799 0.05573 1.00000
  O7 O 0.22318 0.31799 0.44427 1.00000
  O8 O 0.16674 0.27186 0.07738 1.00000
  O9 O 0.12658 0.05735 0.78171 1.00000
  O10 O 0.87342 0.94265 0.21829 1.00000
  O11 O 0.83326 0.72814 0.92262 1.00000
  O12 O 0.77682 0.68201 0.55573 1.00000
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