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Ca3Mg7Cu4

Alexandria ALEX

Alex-ID: agm005698722 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Mg7Cu4
Alex-ID
agm005698722
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.40
ų
Cell a
4.4572
Å
Cell b
8.4562
Å
Cell c
9.1224
Å
α angle
71.98
°
β angle
75.86
°
γ angle
74.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg7Cu4
Ca
3.00 · 21.4%
Mg
7.00 · 50.0%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-35.0229
eV
Raw total energy
-35.0229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
7.8148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

CaMg2Cu MgCu2 Mg2Cu

Computed at

2023-06-29 16:53:28.038652

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: agm005698722).

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 agm005698722
data_agm005698722
_cell_length_a     4.45723
_cell_length_b     8.45619
_cell_length_c     9.12242
_cell_angle_alpha  71.97688
_cell_angle_beta   75.85947
_cell_angle_gamma  74.71928
_cell_volume       310.39975
_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 0.30793 0.17931 0.20482 1.00000
  Ca2 Ca 0.69207 0.82069 0.79518 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.31710 0.84615 0.51964 1.00000
  Mg2 Mg 0.48915 0.23116 0.79055 1.00000
  Mg3 Mg 0.83399 0.40705 0.92497 1.00000
  Mg4 Mg 0.68290 0.15385 0.48036 1.00000
  Mg5 Mg 0.16601 0.59295 0.07503 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51085 0.76884 0.20945 1.00000
  Cu1 Cu 0.66697 0.43561 0.23045 1.00000
  Cu2 Cu 0.33303 0.56439 0.76955 1.00000
  Cu3 Cu 0.88901 0.89903 0.32294 1.00000
  Cu4 Cu 0.11098 0.10097 0.67706 1.00000
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