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TeMo2

Alexandria ALEX

Alex-ID: agm005473385 · Space group: Cmcm (#63)

Basic Information

Formula
TeMo2
Alex-ID
agm005473385
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
107.20
ų
Cell a
4.8831
Å
Cell b
4.8831
Å
Cell c
4.8390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMo2
Te
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4413
eV/atom
Formation energy
0.2906
eV/atom
Corrected total energy
-47.8640
eV
Raw total energy
-47.8640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
3.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2061_spg63

Decomposition

Te4Mo3 Mo

Computed at

2023-03-21 14:54:02.363943

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: agm005473385).

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 agm005473385
data_agm005473385
_cell_length_a     4.88305
_cell_length_b     4.88305
_cell_length_c     4.83897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.71111
_cell_volume       107.19638
_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
  Te1 Te 0.20499 0.20499 0.25000 1.00000
  Te2 Te 0.79501 0.79501 0.75000 1.00000
  Mo1 Mo 0.83389 0.50274 0.25000 1.00000
  Mo2 Mo 0.16611 0.49726 0.75000 1.00000
  Mo3 Mo 0.50274 0.83389 0.25000 1.00000
  Mo4 Mo 0.49726 0.16611 0.75000 1.00000
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