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SrCaAg2

Alexandria ALEX

Alex-ID: agm004395437 · Space group: Cm (#8)

Basic Information

Formula
SrCaAg2
Alex-ID
agm004395437
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.98
ų
Cell a
6.1859
Å
Cell b
6.1859
Å
Cell c
5.3439
Å
α angle
73.22
°
β angle
73.22
°
γ angle
35.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaAg2
Sr
1.00 · 25.0%
Ca
1.00 · 25.0%
Ag
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.1901
eV/atom
Corrected total energy
-10.1543
eV
Raw total energy
-10.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0775
eV
DOS at Fermi level
2.2841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6867_spg12

Decomposition

CaAg SrAg

Computed at

2022-12-21 17:53:12

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: agm004395437).

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 agm004395437
data_agm004395437
_cell_length_a     6.18588
_cell_length_b     6.18588
_cell_length_c     5.34385
_cell_angle_alpha  73.22255
_cell_angle_beta   73.22255
_cell_angle_gamma  35.43355
_cell_volume       112.97695
_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
  Sr1 Sr 0.27057 0.27057 0.20011 1.00000
  Ca1 Ca 0.47975 0.47975 0.55620 1.00000
  Ag1 Ag 0.02822 0.02822 0.00845 1.00000
  Ag2 Ag 0.72146 0.72146 0.73525 1.00000
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