Navigation

HEAS Data Platform · Materials Science Database

Ca7(GaCu)2

Alexandria ALEX

Alex-ID: agm003323536 · Space group: Cmmm (#65)

Basic Information

Formula
Ca7(GaCu)2
Alex-ID
agm003323536
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
334.58
ų
Cell a
6.9860
Å
Cell b
7.3631
Å
Cell c
6.9860
Å
α angle
90.00
°
β angle
111.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7(GaCu)2
Ca
7.00 · 63.6%
Ga
2.00 · 18.2%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.0741
eV/atom
Corrected total energy
-29.2075
eV
Raw total energy
-29.2075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
8.1523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Ca28Ga11 Ca2GaCu2 CaCu

Computed at

2022-01-24 04:39:20.435927

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: agm003323536).

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 agm003323536
data_agm003323536
_cell_length_a     6.98601
_cell_length_b     7.36311
_cell_length_c     6.98601
_cell_angle_alpha  89.99947
_cell_angle_beta   111.39657
_cell_angle_gamma  90.00053
_cell_volume       334.58481
_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 0.99978 0.26837 0.50034 1.00000
  Ca2 Ca 0.50034 0.73163 0.99978 1.00000
  Ca3 Ca 0.00022 0.73163 0.49966 1.00000
  Ca4 Ca 0.49966 0.26837 0.00022 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ca6 Ca 0.50023 0.74452 0.49977 1.00000
  Ca7 Ca 0.49977 0.25548 0.50023 1.00000
  Ga1 Ga 0.83884 0.50000 0.83884 1.00000
  Ga2 Ga 0.16116 0.50000 0.16116 1.00000
  Cu1 Cu 0.69913 0.99998 0.30087 1.00000
  Cu2 Cu 0.30087 0.00002 0.69913 1.00000
Get direct link