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Mg3Pa2O8

Alexandria ALEX

Alex-ID: agm005598331 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Pa2O8
Alex-ID
agm005598331
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.25
ų
Cell a
5.0080
Å
Cell b
6.4849
Å
Cell c
6.4849
Å
α angle
64.02
°
β angle
71.96
°
γ angle
71.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Pa2O8
Mg
3.00 · 23.1%
Pa
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-3.4990
eV/atom
Corrected total energy
-108.9335
eV
Raw total energy
-103.3152
eV

Electronic Structure

Indirect band gap
3.1262
eV
Direct band gap
3.1262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_161_spg12

Decomposition

MgPa2O6 MgO

Computed at

2023-06-16 03:41:10.579077

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: agm005598331).

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 agm005598331
data_agm005598331
_cell_length_a     5.00800
_cell_length_b     6.48490
_cell_length_c     6.48490
_cell_angle_alpha  64.02164
_cell_angle_beta   71.96225
_cell_angle_gamma  71.96226
_cell_volume       176.25164
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.25496 0.74504 1.00000
  Mg3 Mg 1.00000 0.74504 0.25496 1.00000
  Pa1 Pa 0.89673 0.26846 0.26846 1.00000
  Pa2 Pa 0.10327 0.73154 0.73154 1.00000
  O1 O 0.83367 0.62491 0.62491 1.00000
  O2 O 0.16633 0.37509 0.37509 1.00000
  O3 O 0.75593 0.11080 0.11080 1.00000
  O4 O 0.24407 0.88920 0.88920 1.00000
  O5 O 0.78473 0.66079 0.08409 1.00000
  O6 O 0.78473 0.08409 0.66079 1.00000
  O7 O 0.21527 0.91591 0.33921 1.00000
  O8 O 0.21527 0.33921 0.91591 1.00000
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