Navigation

HEAS Data Platform · Materials Science Database

CaAg3

Alexandria ALEX

Alex-ID: agm005542263 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
CaAg3
Alex-ID
agm005542263
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
526.80
ų
Cell a
5.6794
Å
Cell b
5.6794
Å
Cell c
18.8589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAg3
Ca
6.00 · 25.0%
Ag
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-68.4998
eV
Raw total energy
-68.4998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
13.5515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_37_spg194

Decomposition

CaAg2 Ca2Ag7

Computed at

2023-05-28 16:00:05.233852

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: agm005542263).

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 agm005542263
data_agm005542263
_cell_length_a     5.67937
_cell_length_b     5.67937
_cell_length_c     18.85888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       526.80164
_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 0.66667 0.33333 0.53795 1.00000
  Ca2 Ca 0.33333 0.66667 0.03795 1.00000
  Ca3 Ca 0.33333 0.66667 0.46205 1.00000
  Ca4 Ca 0.66667 0.33333 0.96205 1.00000
  Ca5 Ca 0.66667 0.33333 0.75000 1.00000
  Ca6 Ca 0.33333 0.66667 0.25000 1.00000
  Ag1 Ag 0.33589 0.16795 0.12408 1.00000
  Ag2 Ag 0.83205 0.16795 0.12408 1.00000
  Ag3 Ag 0.83205 0.66411 0.12408 1.00000
  Ag4 Ag 0.66411 0.83205 0.62408 1.00000
  Ag5 Ag 0.16795 0.83205 0.62408 1.00000
  Ag6 Ag 0.16795 0.33589 0.62408 1.00000
  Ag7 Ag 0.16795 0.83205 0.87592 1.00000
  Ag8 Ag 0.66411 0.83205 0.87592 1.00000
  Ag9 Ag 0.16795 0.33589 0.87592 1.00000
  Ag10 Ag 0.83205 0.16795 0.37592 1.00000
  Ag11 Ag 0.33589 0.16795 0.37592 1.00000
  Ag12 Ag 0.83205 0.66411 0.37592 1.00000
  Ag13 Ag 0.66667 0.33333 0.25000 1.00000
  Ag14 Ag 0.33333 0.66667 0.75000 1.00000
  Ag15 Ag 0.00000 0.00000 0.25000 1.00000
  Ag16 Ag 0.00000 0.00000 0.75000 1.00000
  Ag17 Ag 0.00000 0.00000 0.00000 1.00000
  Ag18 Ag 0.00000 0.00000 0.50000 1.00000
Get direct link