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PaMo2O8F

Alexandria ALEX

Alex-ID: agm004884465 · Space group: P-3m1 (#164)

Basic Information

Formula
PaMo2O8F
Alex-ID
agm004884465
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
181.44
ų
Cell a
6.6977
Å
Cell b
6.6977
Å
Cell c
4.6707
Å
α angle
90.02
°
β angle
90.02
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMo2O8F
Pa
1.00 · 8.3%
Mo
2.00 · 16.7%
O
8.00 · 66.7%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-2.6880
eV/atom
Corrected total energy
-104.5033
eV
Raw total energy
-91.8229
eV

Electronic Structure

Indirect band gap
2.5959
eV
Direct band gap
2.5999
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_912_spg164

Decomposition

PaF5 Pa3O7F MoO3

Computed at

2023-01-09 01:41:30.809854

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: agm004884465).

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 agm004884465
data_agm004884465
_cell_length_a     6.69774
_cell_length_b     6.69774
_cell_length_c     4.67072
_cell_angle_alpha  90.01825
_cell_angle_beta   90.01825
_cell_angle_gamma  59.99100
_cell_volume       181.43946
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.66676 0.66676 0.27481 1.00000
  Mo2 Mo 0.33324 0.33324 0.72519 1.00000
  O1 O 0.63551 0.18227 0.82873 1.00000
  O2 O 0.81783 0.81783 0.17085 1.00000
  O3 O 0.66700 0.66700 0.64600 1.00000
  O4 O 0.33300 0.33300 0.35400 1.00000
  O5 O 0.18217 0.18217 0.82915 1.00000
  O6 O 0.18227 0.63551 0.82873 1.00000
  O7 O 0.81773 0.36449 0.17127 1.00000
  O8 O 0.36449 0.81773 0.17127 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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