Navigation

HEAS Data Platform · Materials Science Database

Ce3Sm(ScAs2)4

Alexandria ALEX

Alex-ID: agm045576830 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Sm(ScAs2)4
Alex-ID
agm045576830
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
375.28
ų
Cell a
8.0681
Å
Cell b
8.0681
Å
Cell c
8.0681
Å
α angle
60.47
°
β angle
60.47
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm(ScAs2)4
Ce
3.00 · 18.8%
Sm
1.00 · 6.3%
Sc
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.3985
eV/atom
Corrected total energy
-107.4233
eV
Raw total energy
-107.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
17.1098
Total magnetisation
1.6773
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ce2SmAs3 CeAs ScAs

Computed at

2025-03-12 23:56:43

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: agm045576830).

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 agm045576830
data_agm045576830
_cell_length_a     8.06814
_cell_length_b     8.06814
_cell_length_c     8.06814
_cell_angle_alpha  60.46562
_cell_angle_beta   60.46562
_cell_angle_gamma  60.46562
_cell_volume       375.27731
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.74291 0.74291 0.24467 1.00000
  As2 As 0.74291 0.24467 0.74291 1.00000
  As3 As 0.75673 0.75673 0.75673 1.00000
  As4 As 0.24467 0.74291 0.74291 1.00000
  As5 As 0.75533 0.25709 0.25709 1.00000
  As6 As 0.24327 0.24327 0.24327 1.00000
  As7 As 0.25709 0.75533 0.25709 1.00000
  As8 As 0.25709 0.25709 0.75533 1.00000
Get direct link