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Pa4MoO10

Alexandria ALEX

Alex-ID: agm005994672 · Space group: R-3m (#166)

Basic Information

Formula
Pa4MoO10
Alex-ID
agm005994672
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.16
ų
Cell a
3.8835
Å
Cell b
3.8835
Å
Cell c
15.1846
Å
α angle
82.65
°
β angle
82.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4MoO10
Pa
4.00 · 26.7%
Mo
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-3.6128
eV/atom
Corrected total energy
-152.5996
eV
Raw total energy
-142.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8924
Total magnetisation
1.9586
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Pa3O7 PaMoO4 Mo

Computed at

2023-08-08 10:25:09.206363

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: agm005994672).

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 agm005994672
data_agm005994672
_cell_length_a     3.88353
_cell_length_b     3.88353
_cell_length_c     15.18456
_cell_angle_alpha  82.65303
_cell_angle_beta   82.65303
_cell_angle_gamma  60.00001
_cell_volume       196.15514
_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
  Pa1 Pa 0.39425 0.39425 0.81724 1.00000
  Pa2 Pa 0.79829 0.79829 0.60512 1.00000
  Pa3 Pa 0.20171 0.20171 0.39488 1.00000
  Pa4 Pa 0.60575 0.60575 0.18276 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95002 0.95002 0.14995 1.00000
  O2 O 0.14924 0.14924 0.55229 1.00000
  O3 O 0.55195 0.55195 0.34414 1.00000
  O4 O 0.34791 0.34791 0.95627 1.00000
  O5 O 0.74707 0.74707 0.75878 1.00000
  O6 O 0.65209 0.65209 0.04373 1.00000
  O7 O 0.85076 0.85076 0.44771 1.00000
  O8 O 0.25293 0.25293 0.24122 1.00000
  O9 O 0.04998 0.04998 0.85005 1.00000
  O10 O 0.44805 0.44805 0.65586 1.00000
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