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ScMo3

Alexandria ALEX

Alex-ID: agm005493871 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ScMo3
Alex-ID
agm005493871
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
138.52
ų
Cell a
5.6732
Å
Cell b
5.6732
Å
Cell c
4.9697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMo3
Sc
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4229
eV/atom
Formation energy
0.4089
eV/atom
Corrected total energy
-74.3783
eV
Raw total energy
-74.3783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

ScMo5 ScMo

Computed at

2023-03-19 03:53:35.291065

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: agm005493871).

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 agm005493871
data_agm005493871
_cell_length_a     5.67319
_cell_length_b     5.67319
_cell_length_c     4.96966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.51997
_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 0.33333 0.66667 0.25000 1.00000
  Sc2 Sc 0.66667 0.33333 0.75000 1.00000
  Mo1 Mo 0.84158 0.15842 0.25000 1.00000
  Mo2 Mo 0.15842 0.84158 0.75000 1.00000
  Mo3 Mo 0.84158 0.68317 0.25000 1.00000
  Mo4 Mo 0.15842 0.31683 0.75000 1.00000
  Mo5 Mo 0.31683 0.15842 0.25000 1.00000
  Mo6 Mo 0.68317 0.84158 0.75000 1.00000
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