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CeSc5Ag4

Alexandria ALEX

Alex-ID: agm003643571 · Space group: P4/mmm (#123)

Basic Information

Formula
CeSc5Ag4
Alex-ID
agm003643571
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.62
ų
Cell a
3.4129
Å
Cell b
3.4129
Å
Cell c
18.4254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc5Ag4
Ce
1.00 · 10.0%
Sc
5.00 · 50.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1996
eV/atom
Corrected total energy
-50.9927
eV
Raw total energy
-50.9927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7772
Total magnetisation
0.2946
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

Sc2Ag ScAg Ce

Computed at

2022-04-08 00:50:13.508790

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: agm003643571).

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 agm003643571
data_agm003643571
_cell_length_a     3.41293
_cell_length_b     3.41293
_cell_length_c     18.42536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.62071
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.12347 1.00000
  Sc2 Sc 0.50000 0.50000 0.31102 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.68898 1.00000
  Sc5 Sc 0.50000 0.50000 0.87653 1.00000
  Ag1 Ag 0.00000 0.00000 0.21753 1.00000
  Ag2 Ag 0.00000 0.00000 0.40639 1.00000
  Ag3 Ag 0.00000 0.00000 0.59361 1.00000
  Ag4 Ag 0.00000 0.00000 0.78247 1.00000
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