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Ca2Mg2Cu

Alexandria ALEX

Alex-ID: agm005506796 · Space group: C2/c (#15)

Basic Information

Formula
Ca2Mg2Cu
Alex-ID
agm005506796
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
276.76
ų
Cell a
7.0604
Å
Cell b
7.0604
Å
Cell c
7.0526
Å
α angle
75.16
°
β angle
75.16
°
γ angle
55.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg2Cu
Ca
4.00 · 40.0%
Mg
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-22.7564
eV
Raw total energy
-22.7564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_78_spg15

Decomposition

CaMg2 CaCu

Computed at

2023-03-20 07:10:25.830628

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: agm005506796).

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 agm005506796
data_agm005506796
_cell_length_a     7.06041
_cell_length_b     7.06041
_cell_length_c     7.05256
_cell_angle_alpha  75.16013
_cell_angle_beta   75.16013
_cell_angle_gamma  55.31959
_cell_volume       276.75523
_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 0.79544 0.92871 0.00002 1.00000
  Ca2 Ca 0.07129 0.20456 0.49998 1.00000
  Ca3 Ca 0.20456 0.07129 0.99998 1.00000
  Ca4 Ca 0.92871 0.79544 0.50002 1.00000
  Mg1 Mg 0.53815 0.68354 0.37172 1.00000
  Mg2 Mg 0.31646 0.46185 0.12828 1.00000
  Mg3 Mg 0.46185 0.31646 0.62828 1.00000
  Mg4 Mg 0.68354 0.53815 0.87172 1.00000
  Cu1 Cu 0.73238 0.26762 0.25000 1.00000
  Cu2 Cu 0.26762 0.73238 0.75000 1.00000
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