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Ca(SmAg2)2

Alexandria ALEX

Alex-ID: agm006010841 · Space group: R-3m (#166)

Basic Information

Formula
Ca(SmAg2)2
Alex-ID
agm006010841
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.49
ų
Cell a
5.1040
Å
Cell b
5.1040
Å
Cell c
8.8592
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SmAg2)2
Ca
1.00 · 14.3%
Ag
4.00 · 57.1%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
-0.0762
eV/atom
Corrected total energy
-23.3877
eV
Raw total energy
-23.3877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
6.2477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

SmAg2 CaSmAg2

Computed at

2023-09-03 15:48:49

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: agm006010841).

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 agm006010841
data_agm006010841
_cell_length_a     5.10398
_cell_length_b     5.10398
_cell_length_c     8.85925
_cell_angle_alpha  73.25818
_cell_angle_beta   73.25818
_cell_angle_gamma  59.99997
_cell_volume       188.48843
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.87708 0.87708 0.36877 1.00000
  Ag2 Ag 0.12292 0.12292 0.63123 1.00000
  Ag3 Ag 0.62619 0.62619 0.12143 1.00000
  Ag4 Ag 0.37381 0.37381 0.87857 1.00000
  Sm1 Sm 0.75566 0.75566 0.73303 1.00000
  Sm2 Sm 0.24434 0.24434 0.26697 1.00000
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