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Mn(ReO5)2

Alexandria ALEX

Alex-ID: agm005288023 · Space group: C2/m (#12)

Basic Information

Formula
Mn(ReO5)2
Alex-ID
agm005288023
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.68
ų
Cell a
8.4134
Å
Cell b
8.4134
Å
Cell c
4.6838
Å
α angle
99.29
°
β angle
99.29
°
γ angle
39.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(ReO5)2
Mn
1.00 · 7.7%
Re
2.00 · 15.4%
O
10.00 · 76.9%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-1.7417
eV/atom
Corrected total energy
-106.2903
eV
Raw total energy
-97.5866
eV

Electronic Structure

Indirect band gap
0.9166
eV
Direct band gap
1.0635
eV
DOS at Fermi level
-0.0426
Total magnetisation
0.9721
μB

Additional Information

Prototype ID

AB2C10_75_spg12

Decomposition

MnO8 Re2O7 Mn(ReO4)2

Computed at

2023-05-06 18:49:02.918318

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: agm005288023).

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 agm005288023
data_agm005288023
_cell_length_a     8.41343
_cell_length_b     8.41343
_cell_length_c     4.68382
_cell_angle_alpha  99.29420
_cell_angle_beta   99.29420
_cell_angle_gamma  39.70954
_cell_volume       208.67862
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.64087 0.64087 0.01876 1.00000
  Re2 Re 0.35913 0.35913 0.98124 1.00000
  O1 O 0.33012 0.84552 0.11106 1.00000
  O2 O 0.84552 0.33012 0.11106 1.00000
  O3 O 0.66988 0.15448 0.88894 1.00000
  O4 O 0.15448 0.66988 0.88894 1.00000
  O5 O 0.74761 0.74761 0.17979 1.00000
  O6 O 0.25239 0.25239 0.82021 1.00000
  O7 O 0.96778 0.96778 0.38983 1.00000
  O8 O 0.03222 0.03222 0.61017 1.00000
  O9 O 0.63657 0.63657 0.64864 1.00000
  O10 O 0.36343 0.36343 0.35136 1.00000
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