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Ca2Mg4Cu

Alexandria ALEX

Alex-ID: agm005487159 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Mg4Cu
Alex-ID
agm005487159
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.61
ų
Cell a
9.0961
Å
Cell b
9.0961
Å
Cell c
9.0961
Å
α angle
148.52
°
β angle
148.52
°
γ angle
45.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg4Cu
Ca
2.00 · 28.6%
Mg
4.00 · 57.1%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-13.8318
eV
Raw total energy
-13.8318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_18_spg139

Decomposition

CaMg2Cu CaMg2

Computed at

2023-03-17 23:43:41.656939

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: agm005487159).

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 agm005487159
data_agm005487159
_cell_length_a     9.09615
_cell_length_b     9.09615
_cell_length_c     9.09615
_cell_angle_alpha  148.51773
_cell_angle_beta   148.51773
_cell_angle_gamma  45.12166
_cell_volume       204.61085
_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 0.34604 0.34604 0.00000 1.00000
  Ca2 Ca 0.65396 0.65396 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.14812 0.14812 0.00000 1.00000
  Mg4 Mg 0.85188 0.85188 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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