Navigation

HEAS Data Platform · Materials Science Database

MnAlO3

Alexandria ALEX

Alex-ID: agm005262967 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
MnAlO3
Alex-ID
agm005262967
Elements
3
Sites
30
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
305.32
ų
Cell a
6.0208
Å
Cell b
6.0208
Å
Cell c
10.6133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAlO3
Mn
6.00 · 20.0%
Al
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
-2.5409
eV/atom
Corrected total energy
-242.9654
eV
Raw total energy
-220.2391
eV

Electronic Structure

Indirect band gap
0.8808
eV
Direct band gap
0.8808
eV
DOS at Fermi level
-0.0449
Total magnetisation
23.9995
μB

Additional Information

Prototype ID

ABC3_4421_spg185

Decomposition

Mn2O3 Al2O3

Computed at

2023-05-14 07:40:37.472224

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: agm005262967).

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 agm005262967
data_agm005262967
_cell_length_a     6.02080
_cell_length_b     6.02080
_cell_length_c     10.61334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.47923
_cell_volume       305.31522
_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 0.15399 0.48488 0.50868 1.00000
  Mn2 Mn 0.18337 0.18337 0.98348 1.00000
  Mn3 Mn 0.51512 0.84601 0.00868 1.00000
  Mn4 Mn 0.48488 0.15399 0.50868 1.00000
  Mn5 Mn 0.81663 0.81663 0.48348 1.00000
  Mn6 Mn 0.84601 0.51512 0.00868 1.00000
  Al1 Al 0.14277 0.83432 0.76134 1.00000
  Al2 Al 0.85723 0.16568 0.26134 1.00000
  Al3 Al 0.16568 0.85723 0.26134 1.00000
  Al4 Al 0.83432 0.14277 0.76134 1.00000
  Al5 Al 0.46918 0.46918 0.24099 1.00000
  Al6 Al 0.53082 0.53082 0.74099 1.00000
  O1 O 0.24265 0.90011 0.95064 1.00000
  O2 O 0.75735 0.09989 0.45064 1.00000
  O3 O 0.09989 0.75735 0.45064 1.00000
  O4 O 0.90011 0.24265 0.95064 1.00000
  O5 O 0.56453 0.56453 0.06802 1.00000
  O6 O 0.43547 0.43547 0.56802 1.00000
  O7 O 0.94067 0.50874 0.17913 1.00000
  O8 O 0.87282 0.87282 0.65948 1.00000
  O9 O 0.49126 0.05933 0.67913 1.00000
  O10 O 0.50874 0.94067 0.17913 1.00000
  O11 O 0.12718 0.12718 0.15948 1.00000
  O12 O 0.05933 0.49126 0.67913 1.00000
  O13 O 0.79226 0.54857 0.83529 1.00000
  O14 O 0.79218 0.79218 0.30554 1.00000
  O15 O 0.45143 0.20774 0.33529 1.00000
  O16 O 0.54857 0.79226 0.83529 1.00000
  O17 O 0.20782 0.20782 0.80554 1.00000
  O18 O 0.20774 0.45143 0.33529 1.00000
Get direct link