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TlMoO3

Alexandria ALEX

Alex-ID: agm005751034 · Space group: C2/m (#12)

Basic Information

Formula
TlMoO3
Alex-ID
agm005751034
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.22
ų
Cell a
3.3720
Å
Cell b
7.6332
Å
Cell c
8.1658
Å
α angle
96.61
°
β angle
101.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlMoO3
Tl
2.00 · 20.0%
Mo
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2393
eV/atom
Formation energy
-1.6075
eV/atom
Corrected total energy
-72.2192
eV
Raw total energy
-60.9435
eV

Electronic Structure

Indirect band gap
0.4801
eV
Direct band gap
1.2560
eV
DOS at Fermi level
-0.0300
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_3191_spg2

Decomposition

Tl2MoO4 MoO2

Computed at

2023-07-07 22:51:10.212549

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: agm005751034).

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 agm005751034
data_agm005751034
_cell_length_a     3.37200
_cell_length_b     7.63317
_cell_length_c     8.16578
_cell_angle_alpha  96.60563
_cell_angle_beta   101.91565
_cell_angle_gamma  90.00001
_cell_volume       204.22453
_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
  Tl1 Tl 0.14315 0.32336 0.28630 1.00000
  Tl2 Tl 0.85685 0.67664 0.71370 1.00000
  Mo1 Mo 0.61448 0.81471 0.22896 1.00000
  Mo2 Mo 0.38552 0.18529 0.77104 1.00000
  O1 O 0.04944 0.76692 0.09888 1.00000
  O2 O 0.95056 0.23308 0.90112 1.00000
  O3 O 0.35117 0.95303 0.70234 1.00000
  O4 O 0.64883 0.04697 0.29766 1.00000
  O5 O 0.31092 0.34387 0.62185 1.00000
  O6 O 0.68908 0.65613 0.37815 1.00000
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