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Ca2Mg2Cu3

Alexandria ALEX

Alex-ID: agm011248633 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mg2Cu3
Alex-ID
agm011248633
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.81
ų
Cell a
6.5922
Å
Cell b
6.5922
Å
Cell c
5.7697
Å
α angle
89.09
°
β angle
89.09
°
γ angle
38.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg2Cu3
Ca
2.00 · 28.6%
Mg
2.00 · 28.6%
Cu
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.0474
eV/atom
Corrected total energy
-20.0046
eV
Raw total energy
-20.0046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

CaMg2Cu MgCu2 CaCu

Computed at

2024-05-04 12:02:07.832688

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: agm011248633).

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 agm011248633
data_agm011248633
_cell_length_a     6.59216
_cell_length_b     6.59216
_cell_length_c     5.76970
_cell_angle_alpha  89.08607
_cell_angle_beta   89.08607
_cell_angle_gamma  38.71903
_cell_volume       156.81046
_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 0.14058 0.14058 0.38050 1.00000
  Ca2 Ca 0.85942 0.85942 0.61950 1.00000
  Mg1 Mg 0.40131 0.40131 0.15752 1.00000
  Mg2 Mg 0.59869 0.59869 0.84248 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.21644 0.21644 0.89752 1.00000
  Cu3 Cu 0.78356 0.78356 0.10248 1.00000
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