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Ce(Er2Al)2

Alexandria ALEX

Alex-ID: agm003449504 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce(Er2Al)2
Alex-ID
agm003449504
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.73
ų
Cell a
8.1466
Å
Cell b
6.4269
Å
Cell c
7.9808
Å
α angle
90.00
°
β angle
116.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Er2Al)2
Ce
2.00 · 14.3%
Er
8.00 · 57.1%
Al
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.0678
eV/atom
Corrected total energy
-64.3017
eV
Raw total energy
-64.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
20.8799
Total magnetisation
1.6826
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Er2Al Ce

Computed at

2022-02-16 00:22:27.739076

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: agm003449504).

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 agm003449504
data_agm003449504
_cell_length_a     8.14660
_cell_length_b     6.42693
_cell_length_c     7.98082
_cell_angle_alpha  90.00000
_cell_angle_beta   116.87296
_cell_angle_gamma  90.00000
_cell_volume       372.73264
_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 0.25138 0.75000 0.31579 1.00000
  Ce2 Ce 0.74862 0.25000 0.68421 1.00000
  Er1 Er 0.57015 0.49506 0.23686 1.00000
  Er2 Er 0.09477 0.75000 0.88377 1.00000
  Er3 Er 0.90523 0.25000 0.11623 1.00000
  Er4 Er 0.57015 0.00494 0.23686 1.00000
  Er5 Er 0.04490 0.25000 0.55047 1.00000
  Er6 Er 0.42985 0.99506 0.76314 1.00000
  Er7 Er 0.42985 0.50494 0.76314 1.00000
  Er8 Er 0.95510 0.75000 0.44953 1.00000
  Al1 Al 0.79358 0.75000 0.01547 1.00000
  Al2 Al 0.20642 0.25000 0.98453 1.00000
  Al3 Al 0.33148 0.25000 0.38987 1.00000
  Al4 Al 0.66852 0.75000 0.61013 1.00000
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