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Te4Mo3

Alexandria ALEX

Alex-ID: agm005488262 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Te4Mo3
Alex-ID
agm005488262
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
153.82
ų
Cell a
5.3932
Å
Cell b
5.3932
Å
Cell c
6.1065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Mo3
Te
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.9618
eV/atom
Formation energy
0.7036
eV/atom
Corrected total energy
-40.1351
eV
Raw total energy
-40.1351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4167
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Te4Mo3

Computed at

2023-03-17 23:56:15.320509

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: agm005488262).

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 agm005488262
data_agm005488262
_cell_length_a     5.39315
_cell_length_b     5.39315
_cell_length_c     6.10646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       153.81730
_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 0.00000 0.00000 0.23983 1.00000
  Te2 Te 0.00000 0.00000 0.76017 1.00000
  Te3 Te 0.66667 0.33333 0.50000 1.00000
  Te4 Te 0.33333 0.66667 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
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