Navigation

HEAS Data Platform · Materials Science Database

CePr5Zn4

Alexandria ALEX

Alex-ID: agm003645705 · Space group: P4/mmm (#123)

Basic Information

Formula
CePr5Zn4
Alex-ID
agm003645705
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
269.64
ų
Cell a
3.6875
Å
Cell b
3.6875
Å
Cell c
19.8300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr5Zn4
Ce
1.00 · 10.0%
Pr
5.00 · 50.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-37.0970
eV
Raw total energy
-37.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0175
Total magnetisation
0.5324
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

PrZn Pr4Zn3 Ce

Computed at

2022-04-26 11:38:13.146515

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: agm003645705).

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 agm003645705
data_agm003645705
_cell_length_a     3.68746
_cell_length_b     3.68746
_cell_length_c     19.83000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.63539
_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
  Pr1 Pr 0.50000 0.50000 0.12303 1.00000
  Pr2 Pr 0.50000 0.50000 0.31228 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 0.68772 1.00000
  Pr5 Pr 0.50000 0.50000 0.87697 1.00000
  Zn1 Zn 0.00000 0.00000 0.21577 1.00000
  Zn2 Zn 0.00000 0.00000 0.40632 1.00000
  Zn3 Zn 0.00000 0.00000 0.59368 1.00000
  Zn4 Zn 0.00000 0.00000 0.78423 1.00000
Get direct link