Navigation

HEAS Data Platform · Materials Science Database

SrCe(AlCu2)2

Alexandria ALEX

Alex-ID: agm044174237 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrCe(AlCu2)2
Alex-ID
agm044174237
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.95
ų
Cell a
10.5454
Å
Cell b
10.5454
Å
Cell c
10.5454
Å
α angle
23.37
°
β angle
23.37
°
γ angle
23.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe(AlCu2)2
Sr
1.00 · 12.5%
Ce
1.00 · 12.5%
Al
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.2076
eV/atom
Corrected total energy
-33.4152
eV
Raw total energy
-33.4152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.9434
Total magnetisation
0.9109
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

CeAl2Cu3 SrCu

Computed at

2025-07-01 17:01:21

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: agm044174237).

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 agm044174237
data_agm044174237
_cell_length_a     10.54543
_cell_length_b     10.54543
_cell_length_c     10.54543
_cell_angle_alpha  23.36528
_cell_angle_beta   23.36528
_cell_angle_gamma  23.36528
_cell_volume       161.95150
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.24280 0.24280 0.24280 1.00000
  Al2 Al 0.75720 0.75720 0.75720 1.00000
  Cu1 Cu 0.59471 0.59471 0.59471 1.00000
  Cu2 Cu 0.10102 0.10102 0.10102 1.00000
  Cu3 Cu 0.89898 0.89898 0.89898 1.00000
  Cu4 Cu 0.40529 0.40529 0.40529 1.00000
Get direct link