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TiMn(AsO4)2

Alexandria ALEX

Alex-ID: agm018690193 · Space group: C2/m (#12)

Basic Information

Formula
TiMn(AsO4)2
Alex-ID
agm018690193
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.93
ų
Cell a
5.0183
Å
Cell b
5.0183
Å
Cell c
6.7747
Å
α angle
88.04
°
β angle
91.96
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn(AsO4)2
Ti
1.00 · 8.3%
Mn
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-2.1993
eV/atom
Corrected total energy
-92.4209
eV
Raw total energy
-85.1217
eV

Electronic Structure

Indirect band gap
1.3067
eV
Direct band gap
1.4688
eV
DOS at Fermi level
-0.0004
Total magnetisation
4.9999
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Mn(AsO3)2 TiO2

Computed at

2025-03-12 10:56:27

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: agm018690193).

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 agm018690193
data_agm018690193
_cell_length_a     5.01829
_cell_length_b     5.01829
_cell_length_c     6.77473
_cell_angle_alpha  88.03899
_cell_angle_beta   91.96101
_cell_angle_gamma  112.98801
_cell_volume       156.92882
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.34631 0.65369 0.26246 1.00000
  As2 As 0.65369 0.34631 0.73754 1.00000
  O1 O 0.78281 0.72383 0.71774 1.00000
  O2 O 0.22459 0.77541 0.46081 1.00000
  O3 O 0.24646 0.75354 0.04316 1.00000
  O4 O 0.75354 0.24646 0.95684 1.00000
  O5 O 0.77541 0.22459 0.53919 1.00000
  O6 O 0.27617 0.21719 0.71774 1.00000
  O7 O 0.72383 0.78281 0.28226 1.00000
  O8 O 0.21719 0.27617 0.28226 1.00000
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