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Ce3Ag2Sb3

Alexandria ALEX

Alex-ID: agm009124661 · Space group: P6_3/m (#176)

Basic Information

Formula
Ce3Ag2Sb3
Alex-ID
agm009124661
Elements
3
Sites
16
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
478.56
ų
Cell a
6.3763
Å
Cell b
9.2993
Å
Cell c
9.3182
Å
α angle
60.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ag2Sb3
Ce
6.00 · 37.5%
Ag
4.00 · 25.0%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-0.6193
eV/atom
Corrected total energy
-81.6508
eV
Raw total energy
-81.6508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
43.0269
Total magnetisation
1.7482
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Ag CeSb

Computed at

2024-06-28 15:42:46.603644

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: agm009124661).

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 agm009124661
data_agm009124661
_cell_length_a     6.37628
_cell_length_b     9.29927
_cell_length_c     9.31825
_cell_angle_alpha  60.01260
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       478.56020
_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 0.25000 0.62997 0.31286 1.00000
  Ce2 Ce 0.25000 0.05699 0.63016 1.00000
  Ce3 Ce 0.25000 0.31290 0.05627 1.00000
  Ce4 Ce 0.75000 0.37003 0.68714 1.00000
  Ce5 Ce 0.75000 0.94301 0.36984 1.00000
  Ce6 Ce 0.75000 0.68710 0.94373 1.00000
  Ag1 Ag 0.97811 0.33304 0.33260 1.00000
  Ag2 Ag 0.47811 0.66696 0.66740 1.00000
  Ag3 Ag 0.02189 0.66696 0.66740 1.00000
  Ag4 Ag 0.52189 0.33304 0.33260 1.00000
  Sb1 Sb 0.25000 0.36304 0.69724 1.00000
  Sb2 Sb 0.25000 0.93963 0.36273 1.00000
  Sb3 Sb 0.25000 0.69820 0.93998 1.00000
  Sb4 Sb 0.75000 0.63696 0.30276 1.00000
  Sb5 Sb 0.75000 0.06037 0.63727 1.00000
  Sb6 Sb 0.75000 0.30180 0.06002 1.00000
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