Navigation

HEAS Data Platform · Materials Science Database

TlGe2MoO6

Alexandria ALEX

Alex-ID: agm004974155 · Space group: C2/c (#15)

Basic Information

Formula
TlGe2MoO6
Alex-ID
agm004974155
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
378.26
ų
Cell a
5.4314
Å
Cell b
8.8242
Å
Cell c
8.8242
Å
α angle
91.38
°
β angle
71.81
°
γ angle
71.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGe2MoO6
Tl
2.00 · 10.0%
Ge
4.00 · 20.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-1.7614
eV/atom
Corrected total energy
-139.5908
eV
Raw total energy
-124.1014
eV

Electronic Structure

Indirect band gap
1.8634
eV
Direct band gap
1.9192
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_1800_spg15

Decomposition

Tl4Ge5O12 GeO2 Ge2Mo MoO2

Computed at

2022-07-30 11:04:56.930276

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: agm004974155).

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 agm004974155
data_agm004974155
_cell_length_a     5.43139
_cell_length_b     8.82424
_cell_length_c     8.82424
_cell_angle_alpha  91.37706
_cell_angle_beta   71.81477
_cell_angle_gamma  71.81477
_cell_volume       378.26337
_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 0.25000 0.91136 0.08864 1.00000
  Tl2 Tl 0.75000 0.08864 0.91136 1.00000
  Ge1 Ge 0.49333 0.79208 0.65176 1.00000
  Ge2 Ge 0.00667 0.34824 0.20792 1.00000
  Ge3 Ge 0.50667 0.20792 0.34824 1.00000
  Ge4 Ge 0.99333 0.65176 0.79208 1.00000
  Mo1 Mo 0.25000 0.22588 0.77412 1.00000
  Mo2 Mo 0.75000 0.77412 0.22588 1.00000
  O1 O 0.36644 0.97417 0.78496 1.00000
  O2 O 0.13356 0.21504 0.02583 1.00000
  O3 O 0.63356 0.02583 0.21504 1.00000
  O4 O 0.86644 0.78496 0.97417 1.00000
  O5 O 0.68885 0.80640 0.45818 1.00000
  O6 O 0.81115 0.54182 0.19360 1.00000
  O7 O 0.31115 0.19360 0.54182 1.00000
  O8 O 0.18885 0.45818 0.80640 1.00000
  O9 O 0.20632 0.73647 0.64653 1.00000
  O10 O 0.29368 0.35347 0.26353 1.00000
  O11 O 0.79368 0.26353 0.35347 1.00000
  O12 O 0.70632 0.64653 0.73647 1.00000
Get direct link