Navigation

HEAS Data Platform · Materials Science Database

ScMo2

Alexandria ALEX

Alex-ID: agm005465022 · Space group: C2/m (#12)

Basic Information

Formula
ScMo2
Alex-ID
agm005465022
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.65
ų
Cell a
5.3808
Å
Cell b
5.3808
Å
Cell c
6.8382
Å
α angle
70.83
°
β angle
70.83
°
γ angle
34.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMo2
Sc
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
0.0798
eV/atom
Corrected total energy
-55.5087
eV
Raw total energy
-55.5087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
9.0278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

ScMo5 ScMo

Computed at

2023-03-21 20:39:16.104653

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: agm005465022).

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 agm005465022
data_agm005465022
_cell_length_a     5.38076
_cell_length_b     5.38076
_cell_length_c     6.83820
_cell_angle_alpha  70.83183
_cell_angle_beta   70.83183
_cell_angle_gamma  34.63054
_cell_volume       105.64705
_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 0.84199 0.84199 0.09244 1.00000
  Sc2 Sc 0.15801 0.15801 0.90756 1.00000
  Mo1 Mo 0.49650 0.49650 0.72470 1.00000
  Mo2 Mo 0.83905 0.83905 0.56343 1.00000
  Mo3 Mo 0.16095 0.16095 0.43657 1.00000
  Mo4 Mo 0.50350 0.50350 0.27530 1.00000
Get direct link