Navigation

HEAS Data Platform · Materials Science Database

Ca3Ga4Ag7

Alexandria ALEX

Alex-ID: agm005698974 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ga4Ag7
Alex-ID
agm005698974
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.49
ų
Cell a
4.5064
Å
Cell b
8.6367
Å
Cell c
8.5934
Å
α angle
67.08
°
β angle
74.80
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga4Ag7
Ca
3.00 · 21.4%
Ga
4.00 · 28.6%
Ag
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.2849
eV/atom
Corrected total energy
-42.0709
eV
Raw total energy
-42.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ca4Ga7Ag5 Ca2Ag7 Ag

Computed at

2023-06-29 16:14:29.021824

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: agm005698974).

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 agm005698974
data_agm005698974
_cell_length_a     4.50641
_cell_length_b     8.63671
_cell_length_c     8.59341
_cell_angle_alpha  67.07603
_cell_angle_beta   74.79927
_cell_angle_gamma  74.87730
_cell_volume       292.48738
_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 0.30954 0.19169 0.18924 1.00000
  Ca2 Ca 0.69046 0.80831 0.81076 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.67230 0.46699 0.18841 1.00000
  Ga2 Ga 0.32770 0.53301 0.81159 1.00000
  Ga3 Ga 0.87383 0.90476 0.34757 1.00000
  Ga4 Ga 0.12617 0.09524 0.65243 1.00000
  Ag1 Ag 0.32158 0.81646 0.54039 1.00000
  Ag2 Ag 0.49947 0.21036 0.79071 1.00000
  Ag3 Ag 0.86432 0.36463 0.90674 1.00000
  Ag4 Ag 0.67842 0.18354 0.45961 1.00000
  Ag5 Ag 0.13568 0.63537 0.09326 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.50053 0.78964 0.20929 1.00000
Get direct link