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ScReMo2

Alexandria ALEX

Alex-ID: agm002887464 · Space group: I-42d (#122)

Basic Information

Formula
ScReMo2
Alex-ID
agm002887464
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
147.32
ų
Cell a
7.3637
Å
Cell b
7.3637
Å
Cell c
5.8732
Å
α angle
51.18
°
β angle
51.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScReMo2
Sc
2.00 · 25.0%
Re
2.00 · 25.0%
Mo
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7244
eV/atom
Formation energy
0.5755
eV/atom
Corrected total energy
-76.2800
eV
Raw total energy
-76.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
6.3017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ScReMo Mo

Computed at

2017-01-01 20:22:22

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: agm002887464).

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 agm002887464
data_agm002887464
_cell_length_a     7.36372
_cell_length_b     7.36372
_cell_length_c     5.87315
_cell_angle_alpha  51.17848
_cell_angle_beta   51.17848
_cell_angle_gamma  90.00000
_cell_volume       147.32425
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.66304 0.12500 0.25000 1.00000
  Mo2 Mo 0.08696 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.33696 0.75000 1.00000
  Mo4 Mo 0.87500 0.91304 0.75000 1.00000
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