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CaMg3Cu

Alexandria ALEX

Alex-ID: agm005505404 · Space group: Cmcm (#63)

Basic Information

Formula
CaMg3Cu
Alex-ID
agm005505404
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
278.33
ų
Cell a
6.8418
Å
Cell b
6.8418
Å
Cell c
6.0300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg3Cu
Ca
2.00 · 20.0%
Mg
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4716
eV/atom
Formation energy
0.3555
eV/atom
Corrected total energy
-18.3368
eV
Raw total energy
-18.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
5.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1753_spg63

Decomposition

CaMg2Cu CaMg2 Mg2Cu

Computed at

2023-03-20 07:18:17.724251

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: agm005505404).

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 agm005505404
data_agm005505404
_cell_length_a     6.84175
_cell_length_b     6.84175
_cell_length_c     6.02996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.56743
_cell_volume       278.33357
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.29500 0.70500 0.75000 1.00000
  Mg2 Mg 0.70500 0.29500 0.25000 1.00000
  Mg3 Mg 0.76132 0.59806 0.75000 1.00000
  Mg4 Mg 0.23868 0.40194 0.25000 1.00000
  Mg5 Mg 0.40194 0.23868 0.75000 1.00000
  Mg6 Mg 0.59806 0.76132 0.25000 1.00000
  Cu1 Cu 0.77153 0.22847 0.75000 1.00000
  Cu2 Cu 0.22847 0.77153 0.25000 1.00000
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