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Ca2MgCu2

Alexandria ALEX

Alex-ID: agm030946986 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2MgCu2
Alex-ID
agm030946986
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
119.57
ų
Cell a
7.4679
Å
Cell b
7.4679
Å
Cell c
4.0232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgCu2
Ca
2.00 · 40.0%
Mg
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-14.4926
eV
Raw total energy
-14.4926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
2.6290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

CaMg2Cu CaCu

Computed at

2025-04-15 01:45:49

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: agm030946986).

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 agm030946986
data_agm030946986
_cell_length_a     7.46785
_cell_length_b     7.46785
_cell_length_c     4.02316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.79539
_cell_volume       119.57491
_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 0.36231 0.63769 0.50000 1.00000
  Ca2 Ca 0.63769 0.36231 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.80017 0.19983 0.00000 1.00000
  Cu2 Cu 0.19983 0.80017 0.00000 1.00000
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