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Sc3Mo2

Alexandria ALEX

Alex-ID: agm005507555 · Space group: Fdd2 (#43)

Basic Information

Formula
Sc3Mo2
Alex-ID
agm005507555
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
195.74
ų
Cell a
9.1191
Å
Cell b
7.9572
Å
Cell c
5.7153
Å
α angle
81.89
°
β angle
59.75
°
γ angle
38.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Mo2
Sc
6.00 · 60.0%
Mo
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2861
eV/atom
Formation energy
0.2668
eV/atom
Corrected total energy
-78.6459
eV
Raw total energy
-78.6459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
13.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ScMo Sc

Computed at

2023-03-20 12:57:34.499224

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: agm005507555).

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 agm005507555
data_agm005507555
_cell_length_a     9.11910
_cell_length_b     7.95717
_cell_length_c     5.71534
_cell_angle_alpha  81.89499
_cell_angle_beta   59.75357
_cell_angle_gamma  38.35144
_cell_volume       195.74311
_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 0.32734 0.46321 0.72034 1.00000
  Sc2 Sc 0.48911 0.72034 0.46321 1.00000
  Sc3 Sc 0.78679 0.92266 0.76089 1.00000
  Sc4 Sc 0.52966 0.76089 0.92266 1.00000
  Sc5 Sc 0.90744 0.09256 0.09256 1.00000
  Sc6 Sc 0.15744 0.34256 0.34256 1.00000
  Mo1 Mo 0.35830 0.56105 0.16284 1.00000
  Mo2 Mo 0.91781 0.16284 0.56105 1.00000
  Mo3 Mo 0.68895 0.89170 0.33219 1.00000
  Mo4 Mo 0.08716 0.33219 0.89170 1.00000
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