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CePr5Sb6

Alexandria ALEX

Alex-ID: agm026347482 · Space group: C2/m (#12)

Basic Information

Formula
CePr5Sb6
Alex-ID
agm026347482
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.24
ų
Cell a
10.1639
Å
Cell b
10.1639
Å
Cell c
9.1046
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr5Sb6
Ce
1.00 · 8.3%
Pr
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.1688
eV/atom
Corrected total energy
-68.6141
eV
Raw total energy
-68.6141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.8297
Total magnetisation
0.7171
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CePr5Sb6

Computed at

2025-01-06 23:20:40

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: agm026347482).

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 agm026347482
data_agm026347482
_cell_length_a     10.16391
_cell_length_b     10.16391
_cell_length_c     9.10456
_cell_angle_alpha  77.05684
_cell_angle_beta   102.94316
_cell_angle_gamma  154.14161
_cell_volume       399.23855
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83237 0.16763 0.66723 1.00000
  Pr3 Pr 0.16763 0.83237 0.33277 1.00000
  Pr4 Pr 0.83311 0.16689 0.16600 1.00000
  Pr5 Pr 0.16689 0.83311 0.83400 1.00000
  Sb1 Sb 0.33521 0.66479 0.41803 1.00000
  Sb2 Sb 0.66661 0.33339 0.08322 1.00000
  Sb3 Sb 0.66479 0.33521 0.58197 1.00000
  Sb4 Sb 0.99969 0.00031 0.74568 1.00000
  Sb5 Sb 0.00031 0.99969 0.25432 1.00000
  Sb6 Sb 0.33339 0.66661 0.91678 1.00000
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