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CePrEr3

Alexandria ALEX

Alex-ID: agm005804370 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CePrEr3
Alex-ID
agm005804370
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.81
ų
Cell a
6.2417
Å
Cell b
6.2417
Å
Cell c
11.7236
Å
α angle
56.48
°
β angle
56.48
°
γ angle
66.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrEr3
Ce
2.00 · 20.0%
Pr
2.00 · 20.0%
Er
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
0.0766
eV/atom
Corrected total energy
-48.0471
eV
Raw total energy
-48.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
18.3178
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

ABC3_4959_spg2

Decomposition

Pr2Er7 Ce Pr

Computed at

2023-07-09 14:40:47.006237

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: agm005804370).

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 agm005804370
data_agm005804370
_cell_length_a     6.24170
_cell_length_b     6.24170
_cell_length_c     11.72365
_cell_angle_alpha  56.47944
_cell_angle_beta   56.47944
_cell_angle_gamma  66.77397
_cell_volume       314.81317
_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 0.99835 0.99835 0.11324 1.00000
  Ce2 Ce 0.00165 0.00165 0.88676 1.00000
  Pr1 Pr 0.40467 0.40467 0.92348 1.00000
  Pr2 Pr 0.59533 0.59533 0.07652 1.00000
  Er1 Er 0.09957 0.61208 0.69672 1.00000
  Er2 Er 0.73678 0.73678 0.51473 1.00000
  Er3 Er 0.61208 0.09957 0.69672 1.00000
  Er4 Er 0.38792 0.90043 0.30328 1.00000
  Er5 Er 0.90043 0.38792 0.30328 1.00000
  Er6 Er 0.26322 0.26322 0.48527 1.00000
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