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CaCeAl

Alexandria ALEX

Alex-ID: agm005695599 · Space group: P2_1/m (#11)

Basic Information

Formula
CaCeAl
Alex-ID
agm005695599
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
167.22
ų
Cell a
3.6518
Å
Cell b
3.9017
Å
Cell c
12.4219
Å
α angle
90.00
°
β angle
70.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCeAl
Ca
2.00 · 33.3%
Ce
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.1698
eV/atom
Corrected total energy
-24.3820
eV
Raw total energy
-24.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.3063
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

ABC_7543_spg11

Decomposition

CeAl2 Ca Ce

Computed at

2023-06-19 08:01:30.452635

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: agm005695599).

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 agm005695599
data_agm005695599
_cell_length_a     3.65184
_cell_length_b     3.90166
_cell_length_c     12.42186
_cell_angle_alpha  89.99779
_cell_angle_beta   70.87559
_cell_angle_gamma  90.00366
_cell_volume       167.22138
_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
  Ca1 Ca 0.51308 0.29098 0.12931 1.00000
  Ca2 Ca 0.73181 0.79126 0.38303 1.00000
  Ce1 Ce 0.88144 0.29108 0.82016 1.00000
  Ce2 Ce 0.36337 0.79115 0.69212 1.00000
  Al1 Al 0.04411 0.29124 0.54450 1.00000
  Al2 Al 0.20075 0.79099 0.96778 1.00000
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