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Mn(PtO3)2

Alexandria ALEX

Alex-ID: agm012147238 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Mn(PtO3)2
Alex-ID
agm012147238
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
198.84
ų
Cell a
4.5597
Å
Cell b
4.5597
Å
Cell c
9.5640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(PtO3)2
Mn
2.00 · 11.1%
Pt
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.2009
eV/atom
Corrected total energy
-123.8057
eV
Raw total energy
-112.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.9956
Total magnetisation
6.7813
μB

Additional Information

Prototype ID

AB2C6_4274_spg58

Decomposition

MnO2 PtO2

Computed at

2025-01-15 20:16:13

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: agm012147238).

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 agm012147238
data_agm012147238
_cell_length_a     4.55971
_cell_length_b     4.55971
_cell_length_c     9.56395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.84392
_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
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.33198 1.00000
  Pt2 Pt 0.00000 0.00000 0.66802 1.00000
  Pt3 Pt 0.50000 0.50000 0.16802 1.00000
  Pt4 Pt 0.50000 0.50000 0.83198 1.00000
  O1 O 0.19125 0.19125 0.16506 1.00000
  O2 O 0.19125 0.19125 0.83494 1.00000
  O3 O 0.19478 0.19478 0.50000 1.00000
  O4 O 0.30523 0.69478 0.00000 1.00000
  O5 O 0.30875 0.69125 0.33494 1.00000
  O6 O 0.30875 0.69125 0.66506 1.00000
  O7 O 0.69125 0.30875 0.33494 1.00000
  O8 O 0.69125 0.30875 0.66506 1.00000
  O9 O 0.69478 0.30523 0.00000 1.00000
  O10 O 0.80522 0.80522 0.50000 1.00000
  O11 O 0.80875 0.80875 0.16506 1.00000
  O12 O 0.80875 0.80875 0.83494 1.00000
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