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GeMoO4

Alexandria ALEX

Alex-ID: agm005754194 · Space group: I4_1md (#109)

Basic Information

Formula
GeMoO4
Alex-ID
agm005754194
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
131.72
ų
Cell a
5.5547
Å
Cell b
5.5547
Å
Cell c
5.5547
Å
α angle
108.15
°
β angle
108.15
°
γ angle
112.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeMoO4
Ge
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-2.0877
eV/atom
Corrected total energy
-95.6149
eV
Raw total energy
-82.9346
eV

Electronic Structure

Indirect band gap
0.9927
eV
Direct band gap
1.5521
eV
DOS at Fermi level
-0.0078
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_960_spg74

Decomposition

MoO2 GeO2

Computed at

2023-07-30 21:49:28.311156

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: agm005754194).

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 agm005754194
data_agm005754194
_cell_length_a     5.55474
_cell_length_b     5.55474
_cell_length_c     5.55474
_cell_angle_alpha  108.14868
_cell_angle_beta   108.14868
_cell_angle_gamma  112.14997
_cell_volume       131.72026
_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
  Ge1 Ge 0.24965 0.24965 1.00000 1.00000
  Ge2 Ge 0.99965 0.49965 0.50000 1.00000
  Mo1 Mo 0.75207 0.75207 1.00000 1.00000
  Mo2 Mo 0.50207 0.00207 0.50000 1.00000
  O1 O 0.76537 0.45823 0.69286 1.00000
  O2 O 0.23380 0.92872 0.69493 1.00000
  O3 O 0.20823 0.01537 0.19286 1.00000
  O4 O 0.67872 0.48380 0.19493 1.00000
  O5 O 0.28887 0.48380 0.80507 1.00000
  O6 O 0.82252 0.01537 0.80714 1.00000
  O7 O 0.76537 0.07252 0.30714 1.00000
  O8 O 0.23380 0.53887 0.30507 1.00000
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