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SrCa2Ag

Alexandria ALEX

Alex-ID: agm005691498 · Space group: Pnma (#62)

Basic Information

Formula
SrCa2Ag
Alex-ID
agm005691498
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
585.44
ų
Cell a
6.8276
Å
Cell b
8.4562
Å
Cell c
10.1399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2Ag
Sr
4.00 · 25.0%
Ca
8.00 · 50.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.1807
eV/atom
Corrected total energy
-37.0702
eV
Raw total energy
-37.0702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
14.0758
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Ca3Ag Ca5Ag3 Sr

Computed at

2023-07-11 20:14:55.209775

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: agm005691498).

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 agm005691498
data_agm005691498
_cell_length_a     6.82760
_cell_length_b     8.45622
_cell_length_c     10.13993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       585.43551
_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 0.62502 0.53183 0.25000 1.00000
  Sr2 Sr 0.87498 0.03183 0.25000 1.00000
  Sr3 Sr 0.37498 0.46817 0.75000 1.00000
  Sr4 Sr 0.12502 0.96817 0.75000 1.00000
  Ca1 Ca 0.14571 0.67527 0.06025 1.00000
  Ca2 Ca 0.35429 0.17527 0.43975 1.00000
  Ca3 Ca 0.85429 0.32473 0.56025 1.00000
  Ca4 Ca 0.64571 0.82473 0.93975 1.00000
  Ca5 Ca 0.85429 0.32473 0.93975 1.00000
  Ca6 Ca 0.64571 0.82473 0.56025 1.00000
  Ca7 Ca 0.14571 0.67527 0.43975 1.00000
  Ca8 Ca 0.35429 0.17527 0.06025 1.00000
  Ag1 Ag 0.07942 0.38323 0.25000 1.00000
  Ag2 Ag 0.42058 0.88323 0.25000 1.00000
  Ag3 Ag 0.92058 0.61677 0.75000 1.00000
  Ag4 Ag 0.57942 0.11677 0.75000 1.00000
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