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TcMo2

Alexandria ALEX

Alex-ID: agm005451273 · Space group: I4/mcm (#140)

Basic Information

Formula
TcMo2
Alex-ID
agm005451273
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
97.30
ų
Cell a
5.0454
Å
Cell b
5.0454
Å
Cell c
5.0454
Å
α angle
105.49
°
β angle
105.49
°
γ angle
117.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcMo2
Tc
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3254
eV/atom
Formation energy
0.3254
eV/atom
Corrected total energy
-62.1043
eV
Raw total energy
-62.1043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Mo Tc

Computed at

2023-03-21 14:53:18.853614

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: agm005451273).

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 agm005451273
data_agm005451273
_cell_length_a     5.04540
_cell_length_b     5.04540
_cell_length_c     5.04540
_cell_angle_alpha  105.49186
_cell_angle_beta   105.49186
_cell_angle_gamma  117.76181
_cell_volume       97.29693
_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 0.25000 0.25000 0.00000 1.00000
  Tc2 Tc 0.75000 0.75000 0.00000 1.00000
  Mo1 Mo 0.34909 0.15091 0.50000 1.00000
  Mo2 Mo 0.84909 0.34909 0.19817 1.00000
  Mo3 Mo 0.15091 0.65091 0.80183 1.00000
  Mo4 Mo 0.65091 0.84909 0.50000 1.00000
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