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CaMg3Cu2

Alexandria ALEX

Alex-ID: agm005453843 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaMg3Cu2
Alex-ID
agm005453843
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.30
ų
Cell a
6.7076
Å
Cell b
6.7076
Å
Cell c
6.7076
Å
α angle
48.12
°
β angle
48.12
°
γ angle
48.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg3Cu2
Ca
1.00 · 16.7%
Mg
3.00 · 50.0%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4430
eV/atom
Formation energy
0.3247
eV/atom
Corrected total energy
-13.1577
eV
Raw total energy
-13.1577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
2.1105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_656_spg166

Decomposition

CaMg2Cu MgCu2 Mg2Cu

Computed at

2023-03-21 11:20:04.918672

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: agm005453843).

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 agm005453843
data_agm005453843
_cell_length_a     6.70764
_cell_length_b     6.70764
_cell_length_c     6.70764
_cell_angle_alpha  48.11859
_cell_angle_beta   48.11859
_cell_angle_gamma  48.11859
_cell_volume       153.29988
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.06695 0.06695 0.06695 1.00000
  Cu2 Cu 0.93305 0.93305 0.93305 1.00000
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