Navigation

HEAS Data Platform · Materials Science Database

K2TiMnO4

Alexandria ALEX

Alex-ID: agm004852236 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K2TiMnO4
Alex-ID
agm004852236
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
275.76
ų
Cell a
6.1136
Å
Cell b
6.5517
Å
Cell c
6.8844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiMnO4
K
4.00 · 25.0%
Ti
2.00 · 12.5%
Mn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-2.5521
eV/atom
Corrected total energy
-119.0364
eV
Raw total energy
-110.0564
eV

Electronic Structure

Indirect band gap
2.5506
eV
Direct band gap
2.8286
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D4_361_spg59

Decomposition

K2TiMnO4

Computed at

2022-07-18 20:59:57.574105

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: agm004852236).

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 agm004852236
data_agm004852236
_cell_length_a     6.11362
_cell_length_b     6.55174
_cell_length_c     6.88444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       275.75510
_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
  K1 K 0.50006 0.26668 0.24959 1.00000
  K2 K 0.50006 0.26668 0.75042 1.00000
  K3 K 0.00006 0.73332 0.74958 1.00000
  K4 K 0.00006 0.73332 0.25042 1.00000
  Ti1 Ti 0.49998 0.82222 0.50000 1.00000
  Ti2 Ti 0.99998 0.17778 0.00000 1.00000
  Mn1 Mn 0.99998 0.18733 0.50000 1.00000
  Mn2 Mn 0.49998 0.81266 0.00000 1.00000
  O1 O 0.23921 0.01175 0.00000 1.00000
  O2 O 0.73921 0.98825 0.50000 1.00000
  O3 O 0.26103 0.98860 0.50000 1.00000
  O4 O 0.76102 0.01140 0.00000 1.00000
  O5 O 0.49981 0.67201 0.72885 1.00000
  O6 O 0.99981 0.32799 0.22885 1.00000
  O7 O 0.99981 0.32799 0.77115 1.00000
  O8 O 0.49981 0.67201 0.27115 1.00000
Get direct link