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CeSc(SbIr)2

Alexandria ALEX

Alex-ID: agm012679596 · Space group: R3m (#160)

Basic Information

Formula
CeSc(SbIr)2
Alex-ID
agm012679596
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
137.80
ų
Cell a
4.5712
Å
Cell b
4.5712
Å
Cell c
8.0585
Å
α angle
73.53
°
β angle
106.47
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc(SbIr)2
Ce
1.00 · 16.7%
Sc
1.00 · 16.7%
Sb
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.8439
eV/atom
Corrected total energy
-43.2955
eV
Raw total energy
-43.2955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

ScSbIr CeSbIr

Computed at

2025-04-15 21:51:02

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: agm012679596).

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 agm012679596
data_agm012679596
_cell_length_a     4.57121
_cell_length_b     4.57121
_cell_length_c     8.05855
_cell_angle_alpha  73.52516
_cell_angle_beta   106.47484
_cell_angle_gamma  119.99588
_cell_volume       137.79579
_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
  Ce1 Ce 0.16713 0.83287 0.50536 1.00000
  Sc1 Sc 0.66527 0.33473 0.99974 1.00000
  Sb1 Sb 0.92327 0.07673 0.77390 1.00000
  Sb2 Sb 0.41050 0.58950 0.23556 1.00000
  Ir1 Ir 0.78527 0.21473 0.35962 1.00000
  Ir2 Ir 0.29061 0.70939 0.87582 1.00000
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