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PaMnO5

Alexandria ALEX

Alex-ID: agm005752652 · Space group: C2/c (#15)

Basic Information

Formula
PaMnO5
Alex-ID
agm005752652
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.46
ų
Cell a
5.3932
Å
Cell b
5.3932
Å
Cell c
7.4329
Å
α angle
69.86
°
β angle
69.86
°
γ angle
72.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMnO5
Pa
2.00 · 14.3%
Mn
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-2.6956
eV/atom
Corrected total energy
-124.6563
eV
Raw total energy
-114.2717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
10.9489
Total magnetisation
4.2786
μB

Additional Information

Prototype ID

ABC5_294_spg9

Decomposition

MnO2 Pa2O5 PaO6

Computed at

2023-07-14 19:46:23.169822

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: agm005752652).

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 agm005752652
data_agm005752652
_cell_length_a     5.39321
_cell_length_b     5.39321
_cell_length_c     7.43295
_cell_angle_alpha  69.85600
_cell_angle_beta   69.85600
_cell_angle_gamma  72.52176
_cell_volume       186.46426
_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 0.54755 0.45245 0.25000 1.00000
  Pa2 Pa 0.45245 0.54755 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78780 0.73052 0.12382 1.00000
  O2 O 0.28383 0.69214 0.46771 1.00000
  O3 O 0.73052 0.78780 0.62382 1.00000
  O4 O 0.91941 0.08059 0.25000 1.00000
  O5 O 0.30786 0.71617 0.03229 1.00000
  O6 O 0.69214 0.28383 0.96771 1.00000
  O7 O 0.08059 0.91941 0.75000 1.00000
  O8 O 0.26948 0.21220 0.37618 1.00000
  O9 O 0.71617 0.30786 0.53229 1.00000
  O10 O 0.21220 0.26948 0.87618 1.00000
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