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Tc2Mo

Alexandria ALEX

Alex-ID: agm005463448 · Space group: R32 (#155)

Basic Information

Formula
Tc2Mo
Alex-ID
agm005463448
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
90.21
ų
Cell a
5.2837
Å
Cell b
5.2837
Å
Cell c
5.2837
Å
α angle
54.21
°
β angle
54.21
°
γ angle
54.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Mo
Tc
4.00 · 66.7%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
0.1366
eV/atom
Corrected total energy
-62.3063
eV
Raw total energy
-62.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2698_spg15

Decomposition

Mo Tc

Computed at

2023-03-21 15:20:27.687542

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: agm005463448).

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 agm005463448
data_agm005463448
_cell_length_a     5.28366
_cell_length_b     5.28366
_cell_length_c     5.28366
_cell_angle_alpha  54.21167
_cell_angle_beta   54.21167
_cell_angle_gamma  54.21167
_cell_volume       90.21071
_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
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.66175 0.00000 0.33825 1.00000
  Tc3 Tc 0.00000 0.33825 0.66175 1.00000
  Tc4 Tc 0.33825 0.66175 0.00000 1.00000
  Mo1 Mo 0.83548 0.83548 0.83548 1.00000
  Mo2 Mo 0.16452 0.16452 0.16452 1.00000
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