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Ca3MgCu2

Alexandria ALEX

Alex-ID: agm005509129 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3MgCu2
Alex-ID
agm005509129
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
364.49
ų
Cell a
8.9200
Å
Cell b
8.9200
Å
Cell c
4.5820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MgCu2
Ca
6.00 · 50.0%
Mg
2.00 · 16.7%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1809
eV/atom
Formation energy
0.0689
eV/atom
Corrected total energy
-31.0147
eV
Raw total energy
-31.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
7.9846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_830_spg63

Decomposition

CaMg2 Ca2Cu CaCu

Computed at

2023-04-16 23:41:25

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: agm005509129).

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 agm005509129
data_agm005509129
_cell_length_a     8.92005
_cell_length_b     8.92005
_cell_length_c     4.58204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.29696
_cell_volume       364.48692
_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 0.18870 0.81130 0.25000 1.00000
  Ca2 Ca 0.81130 0.18870 0.75000 1.00000
  Ca3 Ca 0.15268 0.39164 0.25000 1.00000
  Ca4 Ca 0.84732 0.60836 0.75000 1.00000
  Ca5 Ca 0.60836 0.84732 0.25000 1.00000
  Ca6 Ca 0.39164 0.15268 0.75000 1.00000
  Mg1 Mg 0.58585 0.41415 0.25000 1.00000
  Mg2 Mg 0.41415 0.58585 0.75000 1.00000
  Cu1 Cu 0.09879 0.09879 0.00000 1.00000
  Cu2 Cu 0.90121 0.90121 0.50000 1.00000
  Cu3 Cu 0.90121 0.90121 0.00000 1.00000
  Cu4 Cu 0.09879 0.09879 0.50000 1.00000
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