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Ce(Al2Cr)4

Alexandria ALEX

Alex-ID: agm005290108 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(Al2Cr)4
Alex-ID
agm005290108
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.52
ų
Cell a
6.8208
Å
Cell b
6.8208
Å
Cell c
6.8208
Å
α angle
97.74
°
β angle
97.74
°
γ angle
136.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Al2Cr)4
Ce
1.00 · 7.7%
Al
8.00 · 61.5%
Cr
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.2084
eV/atom
Corrected total energy
-77.1007
eV
Raw total energy
-77.1007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5982
Total magnetisation
2.3614
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Al3Cr4 Ce(Al3Cr)3 CeAl3

Computed at

2023-05-06 12:43:52.795210

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: agm005290108).

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 agm005290108
data_agm005290108
_cell_length_a     6.82081
_cell_length_b     6.82081
_cell_length_c     6.82081
_cell_angle_alpha  97.73754
_cell_angle_beta   97.73754
_cell_angle_gamma  136.94755
_cell_volume       201.51940
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.34202 0.34202 1.00000
  Al2 Al 0.00000 0.65798 0.65798 1.00000
  Al3 Al 0.34202 0.00000 0.34202 1.00000
  Al4 Al 0.65798 0.00000 0.65798 1.00000
  Al5 Al 0.50000 0.27821 0.77821 1.00000
  Al6 Al 0.50000 0.72179 0.22179 1.00000
  Al7 Al 0.27821 0.50000 0.77821 1.00000
  Al8 Al 0.72179 0.50000 0.22179 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
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