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TiMnTl2O4

Alexandria ALEX

Alex-ID: agm004852230 · Space group: Pmmn (#59)

Basic Information

Formula
TiMnTl2O4
Alex-ID
agm004852230
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
287.75
ų
Cell a
6.1776
Å
Cell b
6.7872
Å
Cell c
6.8628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnTl2O4
Ti
2.00 · 12.5%
Mn
2.00 · 12.5%
Tl
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-2.1231
eV/atom
Corrected total energy
-117.2286
eV
Raw total energy
-108.2486
eV

Electronic Structure

Indirect band gap
0.8127
eV
Direct band gap
0.9541
eV
DOS at Fermi level
-0.0274
Total magnetisation
9.9989
μB

Additional Information

Prototype ID

ABC2D4_361_spg59

Decomposition

TiTl2O3 MnO

Computed at

2022-07-19 04:27:56.444270

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: agm004852230).

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 agm004852230
data_agm004852230
_cell_length_a     6.17757
_cell_length_b     6.78721
_cell_length_c     6.86284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       287.74849
_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
  Ti1 Ti 0.50007 0.83211 0.50000 1.00000
  Ti2 Ti 0.00007 0.16790 0.00000 1.00000
  Mn1 Mn 0.99983 0.18102 0.50000 1.00000
  Mn2 Mn 0.49982 0.81898 0.00000 1.00000
  Tl1 Tl 0.49918 0.28079 0.24960 1.00000
  Tl2 Tl 0.49918 0.28079 0.75040 1.00000
  Tl3 Tl 0.99918 0.71921 0.74960 1.00000
  Tl4 Tl 0.99918 0.71921 0.25040 1.00000
  O1 O 0.24041 0.01100 0.00000 1.00000
  O2 O 0.74042 0.98900 0.50000 1.00000
  O3 O 0.26222 0.99218 0.50000 1.00000
  O4 O 0.76221 0.00782 0.00000 1.00000
  O5 O 0.49953 0.68460 0.72751 1.00000
  O6 O 0.99953 0.31540 0.22751 1.00000
  O7 O 0.99953 0.31540 0.77249 1.00000
  O8 O 0.49953 0.68460 0.27249 1.00000
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