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SrCa3Ag4

Alexandria ALEX

Alex-ID: agm005237148 · Space group: Pmm2 (#25)

Basic Information

Formula
SrCa3Ag4
Alex-ID
agm005237148
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
228.44
ų
Cell a
4.2841
Å
Cell b
4.6185
Å
Cell c
11.5450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Ag4
Sr
1.00 · 12.5%
Ca
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.3165
eV/atom
Corrected total energy
-21.6330
eV
Raw total energy
-21.6330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
4.2199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

CaAg SrAg

Computed at

2023-04-21 00:27:34.149879

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: agm005237148).

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 agm005237148
data_agm005237148
_cell_length_a     4.28414
_cell_length_b     4.61855
_cell_length_c     11.54500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.43519
_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 0.50000 0.50000 0.35637 1.00000
  Ca1 Ca 0.00000 0.50000 0.85905 1.00000
  Ca2 Ca 0.00000 0.00000 0.13265 1.00000
  Ca3 Ca 0.50000 0.00000 0.64577 1.00000
  Ag1 Ag 0.50000 0.50000 0.06856 1.00000
  Ag2 Ag 0.00000 0.50000 0.58348 1.00000
  Ag3 Ag 0.00000 0.00000 0.43258 1.00000
  Ag4 Ag 0.50000 0.00000 0.92154 1.00000
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