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Ce3Er2Sb3

Alexandria ALEX

Alex-ID: agm003327273 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce3Er2Sb3
Alex-ID
agm003327273
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
459.24
ų
Cell a
6.3962
Å
Cell b
9.1052
Å
Cell c
9.1052
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er2Sb3
Ce
6.00 · 37.5%
Er
4.00 · 25.0%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.7941
eV/atom
Corrected total energy
-91.2946
eV
Raw total energy
-91.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.2021
Total magnetisation
6.2574
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

CeErSb CeSb

Computed at

2022-01-22 23:57:49.069657

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: agm003327273).

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 agm003327273
data_agm003327273
_cell_length_a     6.39620
_cell_length_b     9.10524
_cell_length_c     9.10524
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.23619
_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 0.75000 0.24540 0.00000 1.00000
  Ce2 Ce 0.75000 0.75460 0.75460 1.00000
  Ce3 Ce 0.75000 0.00000 0.24540 1.00000
  Ce4 Ce 0.25000 0.75460 0.00000 1.00000
  Ce5 Ce 0.25000 0.24540 0.24540 1.00000
  Ce6 Ce 0.25000 0.00000 0.75460 1.00000
  Er1 Er 0.00000 0.33333 0.66667 1.00000
  Er2 Er 0.50000 0.66667 0.33333 1.00000
  Er3 Er 0.00000 0.66667 0.33333 1.00000
  Er4 Er 0.50000 0.33333 0.66667 1.00000
  Sb1 Sb 0.75000 0.60510 0.00000 1.00000
  Sb2 Sb 0.75000 0.39490 0.39490 1.00000
  Sb3 Sb 0.75000 0.00000 0.60510 1.00000
  Sb4 Sb 0.25000 0.39490 0.00000 1.00000
  Sb5 Sb 0.25000 0.60510 0.60510 1.00000
  Sb6 Sb 0.25000 0.00000 0.39490 1.00000
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