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Ce4ScSn3

Alexandria ALEX

Alex-ID: agm017160899 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce4ScSn3
Alex-ID
agm017160899
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
443.44
ų
Cell a
9.0398
Å
Cell b
9.0398
Å
Cell c
9.0398
Å
α angle
96.61
°
β angle
96.61
°
γ angle
140.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ScSn3
Ce
8.00 · 50.0%
Sc
2.00 · 12.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6029
eV/atom
Corrected total energy
-93.7982
eV
Raw total energy
-93.7982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
38.5421
Total magnetisation
8.1546
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Ce4ScSn3

Computed at

2024-12-06 05:17:37

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: agm017160899).

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 agm017160899
data_agm017160899
_cell_length_a     9.03979
_cell_length_b     9.03979
_cell_length_c     9.03979
_cell_angle_alpha  96.60525
_cell_angle_beta   96.60525
_cell_angle_gamma  140.34884
_cell_volume       443.44139
_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 0.26572 0.59732 0.86305 1.00000
  Ce2 Ce 0.73428 0.40268 0.13695 1.00000
  Ce3 Ce 0.40268 0.26572 0.66840 1.00000
  Ce4 Ce 0.76572 0.90268 0.66840 1.00000
  Ce5 Ce 0.59732 0.73428 0.33160 1.00000
  Ce6 Ce 0.23428 0.09732 0.33160 1.00000
  Ce7 Ce 0.90268 0.23428 0.13695 1.00000
  Ce8 Ce 0.09732 0.76572 0.86305 1.00000
  Sc1 Sc 0.75000 0.25000 0.50000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.25000 0.25000 0.00000 1.00000
  Sn2 Sn 0.75000 0.75000 0.00000 1.00000
  Sn3 Sn 0.85016 0.64984 0.50000 1.00000
  Sn4 Sn 0.14984 0.35016 0.50000 1.00000
  Sn5 Sn 0.35016 0.85016 0.20032 1.00000
  Sn6 Sn 0.64984 0.14984 0.79968 1.00000
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