Navigation

HEAS Data Platform · Materials Science Database

ScTcMo4

Alexandria ALEX

Alex-ID: agm005775029 · Space group: C2/m (#12)

Basic Information

Formula
ScTcMo4
Alex-ID
agm005775029
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.69
ų
Cell a
4.4866
Å
Cell b
5.2873
Å
Cell c
5.3089
Å
α angle
62.00
°
β angle
65.00
°
γ angle
64.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTcMo4
Sc
1.00 · 16.7%
Tc
1.00 · 16.7%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-60.3343
eV
Raw total energy
-60.3343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
3.5209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

ScTcMo Mo

Computed at

2023-07-31 06:41:26.546483

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: agm005775029).

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 agm005775029
data_agm005775029
_cell_length_a     4.48657
_cell_length_b     5.28732
_cell_length_c     5.30895
_cell_angle_alpha  62.00313
_cell_angle_beta   65.00447
_cell_angle_gamma  64.89515
_cell_volume       96.68578
_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
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.66159 0.01087 0.66594 1.00000
  Mo2 Mo 0.33841 0.98913 0.33406 1.00000
  Mo3 Mo 0.67474 0.49643 0.15408 1.00000
  Mo4 Mo 0.32526 0.50357 0.84592 1.00000
Get direct link