Navigation

HEAS Data Platform · Materials Science Database

Ba3Mn4PtO12

Alexandria ALEX

Alex-ID: agm005255979 · Space group: Pm (#6)

Basic Information

Formula
Ba3Mn4PtO12
Alex-ID
agm005255979
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
314.70
ų
Cell a
5.8574
Å
Cell b
5.1470
Å
Cell c
10.4486
Å
α angle
87.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mn4PtO12
Ba
3.00 · 15.0%
Mn
4.00 · 20.0%
Pt
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-2.0337
eV/atom
Corrected total energy
-148.7071
eV
Raw total energy
-133.5562
eV

Electronic Structure

Indirect band gap
0.1782
eV
Direct band gap
0.1782
eV
DOS at Fermi level
1.1458
Total magnetisation
14.0426
μB

Additional Information

Prototype ID

AB3C4D12_83_spg6

Decomposition

Mn2O3 BaMn6O12 Ba(PtO2)2 BaMnO3

Computed at

2023-05-08 08:37:25.912778

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: agm005255979).

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 agm005255979
data_agm005255979
_cell_length_a     5.85738
_cell_length_b     5.14700
_cell_length_c     10.44856
_cell_angle_alpha  87.50684
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.70420
_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
  Ba1 Ba 0.00000 0.25681 0.16810 1.00000
  Ba2 Ba 0.50000 0.16633 0.65705 1.00000
  Ba3 Ba 0.50000 0.74297 0.33128 1.00000
  Mn1 Mn 0.50000 0.64794 0.00734 1.00000
  Mn2 Mn 0.00000 0.58396 0.49286 1.00000
  Mn3 Mn 0.50000 0.12881 0.01192 1.00000
  Mn4 Mn 0.00000 0.07500 0.48831 1.00000
  Pt1 Pt 0.00000 0.38746 0.82492 1.00000
  O1 O 0.71124 0.88541 0.08794 1.00000
  O2 O 0.22162 0.82833 0.55331 1.00000
  O3 O 0.00000 0.84240 0.34755 1.00000
  O4 O 0.50000 0.90566 0.87349 1.00000
  O5 O 0.28876 0.88541 0.08794 1.00000
  O6 O 0.77838 0.82833 0.55331 1.00000
  O7 O 0.78256 0.33763 0.42806 1.00000
  O8 O 0.27547 0.39368 0.93646 1.00000
  O9 O 0.50000 0.38040 0.14474 1.00000
  O10 O 0.00000 0.32535 0.64094 1.00000
  O11 O 0.21744 0.33763 0.42806 1.00000
  O12 O 0.72453 0.39368 0.93646 1.00000
Get direct link