Navigation

HEAS Data Platform · Materials Science Database

Ac2MnO6

Alexandria ALEX

Alex-ID: agm003487526 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ac2MnO6
Alex-ID
agm003487526
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.01
ų
Cell a
4.3890
Å
Cell b
5.6734
Å
Cell c
6.4674
Å
α angle
116.02
°
β angle
109.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2MnO6
Ac
2.00 · 22.2%
Mn
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2627
eV/atom
Formation energy
-2.5955
eV/atom
Corrected total energy
-70.4948
eV
Raw total energy
-64.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
3.9746
Total magnetisation
2.9711
μB

Additional Information

Prototype ID

AB2C6_605_spg71

Decomposition

Ac4Mn6O19 AcO3 AcO2

Computed at

2022-03-10 10:08:58.301594

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: agm003487526).

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 agm003487526
data_agm003487526
_cell_length_a     4.38903
_cell_length_b     5.67344
_cell_length_c     6.46743
_cell_angle_alpha  116.01565
_cell_angle_beta   109.83790
_cell_angle_gamma  90.00000
_cell_volume       134.01134
_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
  Ac1 Ac 0.67346 0.67349 0.34697 1.00000
  Ac2 Ac 0.32654 0.32651 0.65303 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.14172 0.38100 0.28345 1.00000
  O2 O 0.85828 0.09755 0.71655 1.00000
  O3 O 0.85828 0.61900 0.71655 1.00000
  O4 O 0.50000 0.12199 0.00000 1.00000
  O5 O 0.14172 0.90245 0.28345 1.00000
  O6 O 0.50000 0.87801 1.00000 1.00000
Get direct link