Navigation

HEAS Data Platform · Materials Science Database

Ca2MgCu2

Alexandria ALEX

Alex-ID: agm005506667 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2MgCu2
Alex-ID
agm005506667
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
298.73
ų
Cell a
5.7027
Å
Cell b
5.7027
Å
Cell c
9.5141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgCu2
Ca
4.00 · 40.0%
Mg
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2827
eV/atom
Formation energy
0.1600
eV/atom
Corrected total energy
-26.2371
eV
Raw total energy
-26.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
4.3349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1264_spg63

Decomposition

CaMg2Cu CaCu

Computed at

2023-03-20 22:53:10.953256

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: agm005506667).

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 agm005506667
data_agm005506667
_cell_length_a     5.70266
_cell_length_b     5.70266
_cell_length_c     9.51410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.09540
_cell_volume       298.72539
_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 0.70038 0.29962 0.54439 1.00000
  Ca2 Ca 0.29962 0.70038 0.04439 1.00000
  Ca3 Ca 0.70038 0.29962 0.95561 1.00000
  Ca4 Ca 0.29962 0.70038 0.45561 1.00000
  Mg1 Mg 0.95914 0.04086 0.25000 1.00000
  Mg2 Mg 0.04086 0.95914 0.75000 1.00000
  Cu1 Cu 0.17050 0.17050 0.00000 1.00000
  Cu2 Cu 0.82950 0.82950 0.50000 1.00000
  Cu3 Cu 0.82950 0.82950 0.00000 1.00000
  Cu4 Cu 0.17050 0.17050 0.50000 1.00000
Get direct link