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Ca(GaAg)3

Alexandria ALEX

Alex-ID: agm005952575 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca(GaAg)3
Alex-ID
agm005952575
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
272.33
ų
Cell a
4.4604
Å
Cell b
6.7089
Å
Cell c
9.7353
Å
α angle
110.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(GaAg)3
Ca
2.00 · 14.3%
Ga
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.2275
eV/atom
Corrected total energy
-42.4723
eV
Raw total energy
-42.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
4.3584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_598_spg11

Decomposition

Ca3Ga8Ag3 GaAg3 Ag

Computed at

2023-08-04 19:21:02.226836

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: agm005952575).

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 agm005952575
data_agm005952575
_cell_length_a     4.46039
_cell_length_b     6.70888
_cell_length_c     9.73533
_cell_angle_alpha  110.80366
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.32843
_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 0.75000 0.35346 0.71778 1.00000
  Ca2 Ca 0.25000 0.64654 0.28222 1.00000
  Ga1 Ga 0.75000 0.98344 0.32358 1.00000
  Ga2 Ga 0.75000 0.30336 0.10125 1.00000
  Ga3 Ga 0.75000 0.81558 0.54237 1.00000
  Ga4 Ga 0.25000 0.01656 0.67642 1.00000
  Ga5 Ga 0.25000 0.69664 0.89875 1.00000
  Ga6 Ga 0.25000 0.18442 0.45763 1.00000
  Ag1 Ag 0.75000 0.69555 0.05152 1.00000
  Ag2 Ag 0.75000 0.40152 0.39466 1.00000
  Ag3 Ag 0.75000 0.93168 0.84973 1.00000
  Ag4 Ag 0.25000 0.30445 0.94848 1.00000
  Ag5 Ag 0.25000 0.59848 0.60534 1.00000
  Ag6 Ag 0.25000 0.06832 0.15027 1.00000
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