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Ca3Mg2Cu13

Alexandria ALEX

Alex-ID: agm007888796 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Mg2Cu13
Alex-ID
agm007888796
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.25
ų
Cell a
12.8368
Å
Cell b
12.8368
Å
Cell c
12.8368
Å
α angle
23.08
°
β angle
23.08
°
γ angle
23.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg2Cu13
Ca
3.00 · 16.7%
Mg
2.00 · 11.1%
Cu
13.00 · 72.2%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.0669
eV/atom
Corrected total energy
-64.4788
eV
Raw total energy
-64.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C13_6_spg166

Decomposition

CaMg2Cu9 CaCu5 CaCu

Computed at

2024-03-21 14:23:14.476629

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: agm007888796).

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 agm007888796
data_agm007888796
_cell_length_a     12.83685
_cell_length_b     12.83685
_cell_length_c     12.83685
_cell_angle_alpha  23.07660
_cell_angle_beta   23.07660
_cell_angle_gamma  23.07660
_cell_volume       285.24696
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.04472 0.04472 0.04472 1.00000
  Ca3 Ca 0.95528 0.95528 0.95528 1.00000
  Mg1 Mg 0.41001 0.41001 0.41001 1.00000
  Mg2 Mg 0.58999 0.58999 0.58999 1.00000
  Cu1 Cu 0.16558 0.16558 0.16558 1.00000
  Cu2 Cu 0.83442 0.83442 0.83442 1.00000
  Cu3 Cu 0.94403 0.94403 0.44897 1.00000
  Cu4 Cu 0.94403 0.44897 0.94403 1.00000
  Cu5 Cu 0.44897 0.94403 0.94403 1.00000
  Cu6 Cu 0.05597 0.05597 0.55103 1.00000
  Cu7 Cu 0.05597 0.55103 0.05597 1.00000
  Cu8 Cu 0.55103 0.05597 0.05597 1.00000
  Cu9 Cu 0.27701 0.27701 0.27701 1.00000
  Cu10 Cu 0.72299 0.72299 0.72299 1.00000
  Cu11 Cu 0.50000 0.00000 0.50000 1.00000
  Cu12 Cu 0.00000 0.50000 0.50000 1.00000
  Cu13 Cu 0.50000 0.50000 0.00000 1.00000
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