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Ca2MgCu4

Alexandria ALEX

Alex-ID: agm005487828 · Space group: R-3m (#166)

Basic Information

Formula
Ca2MgCu4
Alex-ID
agm005487828
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.59
ų
Cell a
11.0176
Å
Cell b
11.0176
Å
Cell c
11.0176
Å
α angle
21.51
°
β angle
21.51
°
γ angle
21.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgCu4
Ca
2.00 · 28.6%
Mg
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
0.0783
eV/atom
Corrected total energy
-21.6905
eV
Raw total energy
-21.6905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1594
eV
DOS at Fermi level
4.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_113_spg166

Decomposition

MgCu2 CaCu

Computed at

2023-03-18 00:11:15.457445

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: agm005487828).

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 agm005487828
data_agm005487828
_cell_length_a     11.01759
_cell_length_b     11.01759
_cell_length_c     11.01759
_cell_angle_alpha  21.51311
_cell_angle_beta   21.51311
_cell_angle_gamma  21.51311
_cell_volume       157.58541
_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 0.74676 0.74676 0.74676 1.00000
  Ca2 Ca 0.25324 0.25324 0.25324 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.84446 0.84446 0.84446 1.00000
  Cu2 Cu 0.15554 0.15554 0.15554 1.00000
  Cu3 Cu 0.53583 0.53583 0.53583 1.00000
  Cu4 Cu 0.46417 0.46417 0.46417 1.00000
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