Navigation

HEAS Data Platform · Materials Science Database

Ca2AlAg2

Alexandria ALEX

Alex-ID: agm003396136 · Space group: C2/m (#12)

Basic Information

Formula
Ca2AlAg2
Alex-ID
agm003396136
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.33
ų
Cell a
4.4259
Å
Cell b
6.1571
Å
Cell c
10.0692
Å
α angle
82.26
°
β angle
77.30
°
γ angle
68.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlAg2
Ca
4.00 · 40.0%
Al
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.3021
eV/atom
Corrected total energy
-29.9252
eV
Raw total energy
-29.9252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
5.6884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

CaAlAg CaAg

Computed at

2022-02-09 18:01:16.414209

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: agm003396136).

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 agm003396136
data_agm003396136
_cell_length_a     4.42586
_cell_length_b     6.15715
_cell_length_c     10.06917
_cell_angle_alpha  82.26279
_cell_angle_beta   77.30432
_cell_angle_gamma  68.93616
_cell_volume       249.32931
_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 0.31063 0.26866 0.11007 1.00000
  Ca2 Ca 0.49891 0.33299 0.66920 1.00000
  Ca3 Ca 0.68937 0.73134 0.88993 1.00000
  Ca4 Ca 0.50109 0.66701 0.33080 1.00000
  Al1 Al 0.78084 0.07428 0.36405 1.00000
  Al2 Al 0.21916 0.92572 0.63595 1.00000
  Ag1 Ag 0.98921 0.14511 0.87647 1.00000
  Ag2 Ag 0.14322 0.27827 0.43529 1.00000
  Ag3 Ag 0.01079 0.85489 0.12353 1.00000
  Ag4 Ag 0.85678 0.72173 0.56471 1.00000
Get direct link