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CaAc(AlCu2)2

Alexandria ALEX

Alex-ID: agm033372886 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaAc(AlCu2)2
Alex-ID
agm033372886
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.37
ų
Cell a
4.2802
Å
Cell b
4.2802
Å
Cell c
10.5931
Å
α angle
78.36
°
β angle
101.64
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc(AlCu2)2
Ca
1.00 · 12.5%
Ac
1.00 · 12.5%
Al
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.2501
eV/atom
Corrected total energy
-32.2422
eV
Raw total energy
-32.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

AcAl2Cu3 CaCu

Computed at

2024-12-08 01:12:59

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: agm033372886).

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 agm033372886
data_agm033372886
_cell_length_a     4.28021
_cell_length_b     4.28021
_cell_length_c     10.59309
_cell_angle_alpha  78.36094
_cell_angle_beta   101.63906
_cell_angle_gamma  120.04645
_cell_volume       163.36896
_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 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75317 0.24683 0.25941 1.00000
  Al2 Al 0.24683 0.75317 0.74059 1.00000
  Cu1 Cu 0.40630 0.59370 0.21815 1.00000
  Cu2 Cu 0.89917 0.10083 0.69768 1.00000
  Cu3 Cu 0.10083 0.89917 0.30232 1.00000
  Cu4 Cu 0.59370 0.40630 0.78185 1.00000
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