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CaAlAg

Alexandria ALEX

Alex-ID: agm015656734 · Space group: Amm2 (#38)

Basic Information

Formula
CaAlAg
Alex-ID
agm015656734
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
259.79
ų
Cell a
5.6434
Å
Cell b
5.6434
Å
Cell c
9.2876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlAg
Ca
4.00 · 33.3%
Al
4.00 · 33.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3434
eV/atom
Corrected total energy
-38.5164
eV
Raw total energy
-38.5164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
4.3784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

CaAlAg

Computed at

2024-10-26 08:38:04.265786

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: agm015656734).

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 agm015656734
data_agm015656734
_cell_length_a     5.64344
_cell_length_b     5.64344
_cell_length_c     9.28759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.56427
_cell_volume       259.79153
_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 0.66763 0.33237 0.18760 1.00000
  Ca2 Ca 0.33491 0.66509 0.31015 1.00000
  Ca3 Ca 0.33491 0.66509 0.68985 1.00000
  Ca4 Ca 0.66763 0.33237 0.81240 1.00000
  Al1 Al 0.15415 0.84585 0.00000 1.00000
  Al2 Al 0.83030 0.65601 0.50000 1.00000
  Al3 Al 0.34399 0.16970 0.50000 1.00000
  Al4 Al 0.83422 0.16578 0.50000 1.00000
  Ag1 Ag 0.00783 0.99217 0.26405 1.00000
  Ag2 Ag 0.00783 0.99217 0.73595 1.00000
  Ag3 Ag 0.15998 0.34324 0.00000 1.00000
  Ag4 Ag 0.65676 0.84002 0.00000 1.00000
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