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YReSb2

Alexandria ALEX

Alex-ID: agm003790643 · Space group: C2/m (#12)

Basic Information

Formula
YReSb2
Alex-ID
agm003790643
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.95
ų
Cell a
4.4687
Å
Cell b
4.4687
Å
Cell c
6.4646
Å
α angle
77.81
°
β angle
77.81
°
γ angle
47.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YReSb2
Re
1.00 · 25.0%
Sb
2.00 · 50.0%
Y
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5070
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-27.4605
eV
Raw total energy
-27.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0903
eV
DOS at Fermi level
1.7587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_20_spg12

Decomposition

Sb Re YSb

Computed at

2023-02-26 16:56:24.881144

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: agm003790643).

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 agm003790643
data_agm003790643
_cell_length_a     4.46873
_cell_length_b     4.46873
_cell_length_c     6.46458
_cell_angle_alpha  77.81454
_cell_angle_beta   77.81454
_cell_angle_gamma  47.73119
_cell_volume       92.95051
_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
  Re1 Re 0.25000 0.25000 0.25000 1.00000
  Sb1 Sb 0.98849 0.98849 0.04757 1.00000
  Sb2 Sb 0.51151 0.51151 0.45243 1.00000
  Y1 Y 0.75000 0.75000 0.75000 1.00000
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