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PaMn3O6

Alexandria ALEX

Alex-ID: agm006016447 · Space group: R3 (#146)

Basic Information

Formula
PaMn3O6
Alex-ID
agm006016447
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
127.46
ų
Cell a
5.4909
Å
Cell b
5.4909
Å
Cell c
5.8206
Å
α angle
61.86
°
β angle
61.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMn3O6
Pa
1.00 · 10.0%
Mn
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-2.6760
eV/atom
Corrected total energy
-93.5162
eV
Raw total energy
-84.2599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4838
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Pa3MnO8 MnO Mn3O4

Computed at

2023-10-12 07:25:31

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: agm006016447).

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 agm006016447
data_agm006016447
_cell_length_a     5.49092
_cell_length_b     5.49092
_cell_length_c     5.82060
_cell_angle_alpha  61.85661
_cell_angle_beta   61.85661
_cell_angle_gamma  60.00000
_cell_volume       127.46076
_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 0.85427 0.85427 0.43720 1.00000
  Mn1 Mn 0.35815 0.35815 0.92555 1.00000
  Mn2 Mn 0.64569 0.64569 0.06292 1.00000
  Mn3 Mn 0.14893 0.14893 0.55320 1.00000
  O1 O 0.93833 0.53795 0.25825 1.00000
  O2 O 0.26546 0.93833 0.25825 1.00000
  O3 O 0.53795 0.26546 0.25825 1.00000
  O4 O 0.03834 0.44544 0.74879 1.00000
  O5 O 0.76743 0.03834 0.74879 1.00000
  O6 O 0.44544 0.76743 0.74879 1.00000
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