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Ca4MgCu2

Alexandria ALEX

Alex-ID: agm005485652 · Space group: I4/m (#87)

Basic Information

Formula
Ca4MgCu2
Alex-ID
agm005485652
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
194.67
ų
Cell a
6.3951
Å
Cell b
6.3951
Å
Cell c
6.3951
Å
α angle
103.85
°
β angle
103.85
°
γ angle
121.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4MgCu2
Ca
4.00 · 57.1%
Mg
1.00 · 14.3%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2766
eV/atom
Formation energy
0.1755
eV/atom
Corrected total energy
-16.6941
eV
Raw total energy
-16.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0911
eV
DOS at Fermi level
4.6409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

CaMg2 Ca2Cu CaCu

Computed at

2023-03-17 23:47:28.267961

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: agm005485652).

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 agm005485652
data_agm005485652
_cell_length_a     6.39513
_cell_length_b     6.39513
_cell_length_c     6.39513
_cell_angle_alpha  103.85152
_cell_angle_beta   103.85152
_cell_angle_gamma  121.41190
_cell_volume       194.67027
_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 0.68697 0.25778 0.94476 1.00000
  Ca2 Ca 0.31303 0.74222 0.05524 1.00000
  Ca3 Ca 0.74222 0.68697 0.42919 1.00000
  Ca4 Ca 0.25778 0.31303 0.57081 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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