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CePrAl2

Alexandria ALEX

Alex-ID: agm013370641 · Space group: Amm2 (#38)

Basic Information

Formula
CePrAl2
Alex-ID
agm013370641
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
109.80
ų
Cell a
4.4789
Å
Cell b
4.2680
Å
Cell c
6.1628
Å
α angle
90.00
°
β angle
111.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrAl2
Ce
1.00 · 25.0%
Pr
1.00 · 25.0%
Al
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-19.2790
eV
Raw total energy
-19.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.5571
Total magnetisation
1.2218
μB

Additional Information

Prototype ID

ABC2_806_spg5

Decomposition

PrAl2 Ce

Computed at

2025-04-15 16:16:57

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: agm013370641).

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 agm013370641
data_agm013370641
_cell_length_a     4.47888
_cell_length_b     4.26799
_cell_length_c     6.16283
_cell_angle_alpha  90.00000
_cell_angle_beta   111.24743
_cell_angle_gamma  90.00000
_cell_volume       109.79933
_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 0.56061 0.50000 0.58264 1.00000
  Pr1 Pr 0.27186 0.00000 0.00449 1.00000
  Al1 Al 0.85071 0.50000 0.16234 1.00000
  Al2 Al 0.98581 0.00000 0.43252 1.00000
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