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Pa2MnFeO8

Alexandria ALEX

Alex-ID: agm004897345 · Space group: I-4 (#82)

Basic Information

Formula
Pa2MnFeO8
Alex-ID
agm004897345
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
150.17
ų
Cell a
5.2358
Å
Cell b
5.2358
Å
Cell c
6.6117
Å
α angle
113.33
°
β angle
113.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2MnFeO8
Pa
2.00 · 16.7%
Mn
1.00 · 8.3%
Fe
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-3.1319
eV/atom
Corrected total energy
-113.8780
eV
Raw total energy
-103.8459
eV

Electronic Structure

Indirect band gap
0.8812
eV
Direct band gap
0.9128
eV
DOS at Fermi level
-0.0508
Total magnetisation
8.9929
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Mn2O3 PaFeO4 Pa2O5

Computed at

2023-01-04 15:40:25.332570

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: agm004897345).

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 agm004897345
data_agm004897345
_cell_length_a     5.23581
_cell_length_b     5.23581
_cell_length_c     6.61170
_cell_angle_alpha  113.32526
_cell_angle_beta   113.32526
_cell_angle_gamma  90.00000
_cell_volume       150.17037
_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 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  O1 O 0.85133 0.89707 0.33909 1.00000
  O2 O 0.48776 0.44201 0.33909 1.00000
  O3 O 0.64231 0.74175 0.84281 1.00000
  O4 O 0.20050 0.10106 0.84281 1.00000
  O5 O 0.89894 0.35769 0.15719 1.00000
  O6 O 0.25825 0.79950 0.15719 1.00000
  O7 O 0.10293 0.51224 0.66091 1.00000
  O8 O 0.55799 0.14867 0.66091 1.00000
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