Ca3(MgAg2)4

Alexandria ALEX

Alex-ID: agm005703983 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ca3(MgAg2)4

Alex-ID

agm005703983

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

651.33

Å³

Cell a

9.7298

Cell b

9.7298

Cell c

9.7298

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3(MgAg2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0551

eV/atom

Formation energy

-0.2191

eV/atom

Corrected total energy

-76.9609

Raw total energy

-76.9609

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

17.6352

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

CaAg2 MgAg CaAg

Computed at

2023-06-29 18:15:50.504814

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: agm005703983).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005703983
data_agm005703983
_cell_length_a     9.72984
_cell_length_b     9.72984
_cell_length_c     9.72984
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       651.33113
_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 0.72731 0.72731 0.27269 1.00000
  Ca2 Ca 0.27269 0.27269 0.72731 1.00000
  Ca3 Ca 0.72731 0.27269 0.27269 1.00000
  Ca4 Ca 0.27269 0.72731 0.72731 1.00000
  Ca5 Ca 0.72731 0.27269 0.72731 1.00000
  Ca6 Ca 0.27269 0.72731 0.27269 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mg5 Mg 0.00000 0.50000 0.50000 1.00000
  Mg6 Mg 0.50000 0.00000 0.50000 1.00000
  Mg7 Mg 0.00000 0.50000 0.00000 1.00000
  Mg8 Mg 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.63420 0.12193 0.12193 1.00000
  Ag2 Ag 0.36580 0.87807 0.87807 1.00000
  Ag3 Ag 0.12193 0.12193 0.63420 1.00000
  Ag4 Ag 0.12193 0.12193 0.12193 1.00000
  Ag5 Ag 0.87807 0.87807 0.36580 1.00000
  Ag6 Ag 0.87807 0.87807 0.87807 1.00000
  Ag7 Ag 0.12193 0.63420 0.12193 1.00000
  Ag8 Ag 0.87807 0.36580 0.87807 1.00000
  Ag9 Ag 0.00452 0.33183 0.33183 1.00000
  Ag10 Ag 0.99548 0.66817 0.66817 1.00000
  Ag11 Ag 0.33183 0.33183 0.00452 1.00000
  Ag12 Ag 0.33183 0.33183 0.33183 1.00000
  Ag13 Ag 0.66817 0.66817 0.99548 1.00000
  Ag14 Ag 0.66817 0.66817 0.66817 1.00000
  Ag15 Ag 0.33183 0.00452 0.33183 1.00000
  Ag16 Ag 0.66817 0.99548 0.66817 1.00000

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