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Mo(PO4)2

Alexandria ALEX

Alex-ID: agm005258184 · Space group: P2_12_12 (#18)

Alexandria Database API

Basic Information

Formula
Mo(PO4)2
Alex-ID
agm005258184
Elements
3
Sites
22
Space group
P2_12_12 (#18)
Crystal system
orthorhombic
Volume
300.60
ų
Cell a
4.9615
Å
Cell b
7.5094
Å
Cell c
8.0680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.3617
eV/atom
Corrected total energy
-174.5903
eV
Raw total energy
-156.2917
eV

Electronic Structure

Indirect band gap
3.4725
eV
Direct band gap
3.4882
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1397
μB

Additional Information

Prototype ID

AB2C8_878_spg18

Decomposition

Mo(PO4)2

Computed at

2022-12-12 20:23:25.709762

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: agm005258184).

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 agm005258184
data_agm005258184
_cell_length_a     4.96151
_cell_length_b     7.50939
_cell_length_c     8.06798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.59599
_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
  Mo1 Mo 0.50000 0.75000 0.77103 1.00000
  Mo2 Mo 0.00000 0.25000 0.22897 1.00000
  P1 P 0.25618 0.64048 0.36088 1.00000
  P2 P 0.75618 0.35952 0.63912 1.00000
  P3 P 0.74382 0.85952 0.36088 1.00000
  P4 P 0.24382 0.14048 0.63912 1.00000
  O1 O 0.27827 0.63607 0.54557 1.00000
  O2 O 0.77827 0.36393 0.45443 1.00000
  O3 O 0.72173 0.86393 0.54557 1.00000
  O4 O 0.22173 0.13607 0.45443 1.00000
  O5 O 0.28259 0.64276 0.90125 1.00000
  O6 O 0.78259 0.35724 0.09875 1.00000
  O7 O 0.71741 0.85724 0.90125 1.00000
  O8 O 0.21741 0.14276 0.09875 1.00000
  O9 O 0.25265 0.96333 0.72771 1.00000
  O10 O 0.75265 0.03667 0.27229 1.00000
  O11 O 0.74735 0.53667 0.72771 1.00000
  O12 O 0.24735 0.46333 0.27229 1.00000
  O13 O 0.50000 0.75000 0.27827 1.00000
  O14 O 0.00000 0.25000 0.72173 1.00000
  O15 O 0.50000 0.25000 0.70222 1.00000
  O16 O 0.00000 0.75000 0.29778 1.00000
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