Navigation

HEAS Data Platform · Materials Science Database

CeZr5Sb6

Alexandria ALEX

Alex-ID: agm003678065 · Space group: C2/m (#12)

Basic Information

Formula
CeZr5Sb6
Alex-ID
agm003678065
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.79
ų
Cell a
7.2642
Å
Cell b
7.2366
Å
Cell c
7.2869
Å
α angle
60.23
°
β angle
80.30
°
γ angle
70.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZr5Sb6
Ce
1.00 · 8.3%
Zr
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-0.6394
eV/atom
Corrected total energy
-81.0817
eV
Raw total energy
-81.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.4880
Total magnetisation
0.6607
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Zr5Sb3 Ce3ZrSb5 ZrSb

Computed at

2022-04-10 05:48:53.463073

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: agm003678065).

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 agm003678065
data_agm003678065
_cell_length_a     7.26422
_cell_length_b     7.23662
_cell_length_c     7.28695
_cell_angle_alpha  60.22821
_cell_angle_beta   80.30244
_cell_angle_gamma  70.16955
_cell_volume       312.78577
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.15613 0.68773 1.00000
  Zr2 Zr 0.00000 0.32820 0.34361 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.67180 0.65639 1.00000
  Zr5 Zr 0.50000 0.84387 0.31227 1.00000
  Sb1 Sb 0.73785 0.08835 0.34493 1.00000
  Sb2 Sb 0.26215 0.56672 0.34493 1.00000
  Sb3 Sb 0.24528 0.26596 0.00000 1.00000
  Sb4 Sb 0.75472 0.73404 1.00000 1.00000
  Sb5 Sb 0.73785 0.43328 0.65507 1.00000
  Sb6 Sb 0.26215 0.91165 0.65507 1.00000
Get direct link