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Sc2BeRe

Alexandria ALEX

Alex-ID: agm002803418 · Space group: I-42d (#122)

Basic Information

Formula
Sc2BeRe
Alex-ID
agm002803418
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
136.11
ų
Cell a
7.1691
Å
Cell b
7.1691
Å
Cell c
5.7194
Å
α angle
51.19
°
β angle
51.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2BeRe
Sc
4.00 · 50.0%
Re
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6607
eV/atom
Formation energy
0.4513
eV/atom
Corrected total energy
-54.0646
eV
Raw total energy
-54.0646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.3946
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Be2Re Sc ScRe2

Computed at

2023-03-24 11:22:40.847675

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: agm002803418).

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 agm002803418
data_agm002803418
_cell_length_a     7.16906
_cell_length_b     7.16906
_cell_length_c     5.71938
_cell_angle_alpha  51.19049
_cell_angle_beta   51.19049
_cell_angle_gamma  90.00000
_cell_volume       136.11210
_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 0.60659 0.12500 0.25000 1.00000
  Sc2 Sc 0.14341 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.39341 0.75000 1.00000
  Sc4 Sc 0.87500 0.85659 0.75000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
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