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Ca5Ga4Ag

Alexandria ALEX

Alex-ID: agm003643262 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca5Ga4Ag
Alex-ID
agm003643262
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
249.12
ų
Cell a
3.7019
Å
Cell b
3.7019
Å
Cell c
18.1790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ga4Ag
Ca
5.00 · 50.0%
Ga
4.00 · 40.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.4089
eV/atom
Corrected total energy
-29.0673
eV
Raw total energy
-29.0673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

CaGa CaAg

Computed at

2022-04-06 05:36:39.502498

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: agm003643262).

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 agm003643262
data_agm003643262
_cell_length_a     3.70189
_cell_length_b     3.70189
_cell_length_c     18.17895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.12446
_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 0.10448 1.00000
  Ca2 Ca 0.50000 0.50000 0.30216 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.69784 1.00000
  Ca5 Ca 0.50000 0.50000 0.89552 1.00000
  Ga1 Ga 0.00000 0.00000 0.20512 1.00000
  Ga2 Ga 0.00000 0.00000 0.39888 1.00000
  Ga3 Ga 0.00000 0.00000 0.60112 1.00000
  Ga4 Ga 0.00000 0.00000 0.79488 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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