Navigation

HEAS Data Platform · Materials Science Database

TcSn2Mo

Alexandria ALEX

Alex-ID: agm002102017 · Space group: P2_1/m (#11)

Basic Information

Formula
TcSn2Mo
Alex-ID
agm002102017
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
154.70
ų
Cell a
5.4043
Å
Cell b
4.4190
Å
Cell c
6.8290
Å
α angle
90.00
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSn2Mo
Tc
2.00 · 25.0%
Sn
4.00 · 50.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
0.1738
eV/atom
Corrected total energy
-57.0149
eV
Raw total energy
-57.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_452_spg38

Decomposition

TcSn2 Mo

Computed at

2021-11-11 10:47:28.750033

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: agm002102017).

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 agm002102017
data_agm002102017
_cell_length_a     5.40426
_cell_length_b     4.41900
_cell_length_c     6.82898
_cell_angle_alpha  90.00000
_cell_angle_beta   108.45188
_cell_angle_gamma  90.00000
_cell_volume       154.70152
_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 0.37583 0.25000 0.71690 1.00000
  Tc2 Tc 0.62417 0.75000 0.28310 1.00000
  Sn1 Sn 0.82041 0.25000 0.57850 1.00000
  Sn2 Sn 0.17959 0.75000 0.42150 1.00000
  Sn3 Sn 0.81672 0.25000 0.08133 1.00000
  Sn4 Sn 0.18328 0.75000 0.91867 1.00000
  Mo1 Mo 0.37542 0.25000 0.22100 1.00000
  Mo2 Mo 0.62458 0.75000 0.77900 1.00000
Get direct link