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Mo(PO3)2

Alexandria ALEX

Alex-ID: agm005808976 · Space group: C2/c (#15)

Basic Information

Formula
Mo(PO3)2
Alex-ID
agm005808976
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
232.77
ų
Cell a
5.0601
Å
Cell b
6.9392
Å
Cell c
6.9392
Å
α angle
83.33
°
β angle
78.20
°
γ angle
78.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(PO3)2
Mo
2.00 · 11.1%
P
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2380
eV/atom
Formation energy
-2.2541
eV/atom
Corrected total energy
-143.3735
eV
Raw total energy
-127.8840
eV

Electronic Structure

Indirect band gap
0.9748
eV
Direct band gap
0.9748
eV
DOS at Fermi level
-0.0058
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_559_spg15

Decomposition

MoPO4 Mo(PO3)3 MoP

Computed at

2023-07-09 02:19:21.337490

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: agm005808976).

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 agm005808976
data_agm005808976
_cell_length_a     5.06012
_cell_length_b     6.93920
_cell_length_c     6.93920
_cell_angle_alpha  83.32775
_cell_angle_beta   78.20252
_cell_angle_gamma  78.20253
_cell_volume       232.76779
_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 0.25000 0.10090 0.89910 1.00000
  Mo2 Mo 0.75000 0.89910 0.10090 1.00000
  P1 P 0.26553 0.61927 0.79603 1.00000
  P2 P 0.23447 0.20397 0.38073 1.00000
  P3 P 0.73447 0.38073 0.20397 1.00000
  P4 P 0.76553 0.79603 0.61927 1.00000
  O1 O 0.54454 0.65100 0.64579 1.00000
  O2 O 0.95546 0.35421 0.34900 1.00000
  O3 O 0.45546 0.34900 0.35421 1.00000
  O4 O 0.04454 0.64579 0.65100 1.00000
  O5 O 0.80319 0.88254 0.41165 1.00000
  O6 O 0.69681 0.58835 0.11746 1.00000
  O7 O 0.19681 0.11746 0.58835 1.00000
  O8 O 0.30319 0.41165 0.88254 1.00000
  O9 O 0.18313 0.78322 0.93593 1.00000
  O10 O 0.31687 0.06407 0.21678 1.00000
  O11 O 0.81687 0.21678 0.06407 1.00000
  O12 O 0.68313 0.93593 0.78322 1.00000
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