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ScNiMo

Alexandria ALEX

Alex-ID: agm002016963 · Space group: Cm (#8)

Basic Information

Formula
ScNiMo
Alex-ID
agm002016963
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.23
ų
Cell a
7.2722
Å
Cell b
3.1357
Å
Cell c
10.1049
Å
α angle
90.00
°
β angle
120.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNiMo
Sc
4.00 · 33.3%
Ni
4.00 · 33.3%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2997
eV/atom
Formation energy
-0.0401
eV/atom
Corrected total energy
-92.2671
eV
Raw total energy
-92.2671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.9777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4679_spg8

Decomposition

ScNi Mo

Computed at

2021-11-13 04:47:58.973716

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: agm002016963).

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 agm002016963
data_agm002016963
_cell_length_a     7.27223
_cell_length_b     3.13568
_cell_length_c     10.10493
_cell_angle_alpha  90.00000
_cell_angle_beta   120.65105
_cell_angle_gamma  90.00000
_cell_volume       198.23360
_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 0.48241 0.00000 0.17624 1.00000
  Sc2 Sc 0.48241 0.50000 0.67624 1.00000
  Sc3 Sc 0.77965 0.00000 0.57085 1.00000
  Sc4 Sc 0.77965 0.50000 0.07085 1.00000
  Ni1 Ni 0.47972 0.00000 0.89234 1.00000
  Ni2 Ni 0.47972 0.50000 0.39234 1.00000
  Ni3 Ni 0.16617 0.00000 0.63195 1.00000
  Ni4 Ni 0.16617 0.50000 0.13195 1.00000
  Mo1 Mo 0.93903 0.00000 0.89719 1.00000
  Mo2 Mo 0.93903 0.50000 0.39719 1.00000
  Mo3 Mo 0.17531 0.00000 0.35438 1.00000
  Mo4 Mo 0.17531 0.50000 0.85438 1.00000
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