Navigation

HEAS Data Platform · Materials Science Database

CePrEr

Alexandria ALEX

Alex-ID: agm013226835 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CePrEr
Alex-ID
agm013226835
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.76
ų
Cell a
9.6158
Å
Cell b
9.6158
Å
Cell c
5.7267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrEr
Ce
2.00 · 33.3%
Pr
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
0.0837
eV/atom
Corrected total energy
-30.0589
eV
Raw total energy
-30.0589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.8780
Total magnetisation
0.9454
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Pr2Er7 Ce Pr

Computed at

2024-06-29 07:15:34.250013

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: agm013226835).

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 agm013226835
data_agm013226835
_cell_length_a     9.61580
_cell_length_b     9.61580
_cell_length_c     5.72673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.53564
_cell_volume       193.76132
_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 0.22605 0.77395 0.25000 1.00000
  Ce2 Ce 0.77395 0.22605 0.75000 1.00000
  Pr1 Pr 0.55773 0.44227 0.25000 1.00000
  Pr2 Pr 0.44227 0.55773 0.75000 1.00000
  Er1 Er 0.88272 0.11728 0.25000 1.00000
  Er2 Er 0.11728 0.88272 0.75000 1.00000
Get direct link