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CaBeAlCu6

Alexandria ALEX

Alex-ID: agm005073333 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaBeAlCu6
Alex-ID
agm005073333
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
270.26
ų
Cell a
7.7463
Å
Cell b
5.1266
Å
Cell c
8.2394
Å
α angle
108.13
°
β angle
118.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeAlCu6
Ca
2.00 · 11.1%
Be
2.00 · 11.1%
Al
2.00 · 11.1%
Cu
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-67.9715
eV
Raw total energy
-67.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
6.0552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_131_spg74

Decomposition

CaAlCu4 Be2Cu Cu

Computed at

2023-03-28 09:01:45.094700

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: agm005073333).

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 agm005073333
data_agm005073333
_cell_length_a     7.74629
_cell_length_b     5.12656
_cell_length_c     8.23945
_cell_angle_alpha  108.12544
_cell_angle_beta   118.03908
_cell_angle_gamma  90.00000
_cell_volume       270.26451
_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 0.75011 0.50011 0.50023 1.00000
  Ca2 Ca 0.24989 0.49989 0.49977 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.63618 0.88618 0.27236 1.00000
  Cu2 Cu 0.00341 0.25341 0.00682 1.00000
  Cu3 Cu 0.85075 0.09518 0.18102 1.00000
  Cu4 Cu 0.33028 0.58584 0.18102 1.00000
  Cu5 Cu 0.33028 0.09518 0.18102 1.00000
  Cu6 Cu 0.85075 0.58584 0.18102 1.00000
  Cu7 Cu 0.36382 0.11382 0.72764 1.00000
  Cu8 Cu 0.99659 0.74659 0.99318 1.00000
  Cu9 Cu 0.14925 0.90482 0.81898 1.00000
  Cu10 Cu 0.66972 0.41416 0.81898 1.00000
  Cu11 Cu 0.66972 0.90482 0.81898 1.00000
  Cu12 Cu 0.14925 0.41416 0.81898 1.00000
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