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Ce3Er(ScIn3)2

Alexandria ALEX

Alex-ID: agm026168548 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Er(ScIn3)2
Alex-ID
agm026168548
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.93
ų
Cell a
7.5135
Å
Cell b
7.5135
Å
Cell c
10.1739
Å
α angle
63.70
°
β angle
116.30
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er(ScIn3)2
Ce
3.00 · 25.0%
Er
1.00 · 8.3%
Sc
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.3861
eV/atom
Corrected total energy
-56.2791
eV
Raw total energy
-56.2791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.2587
Total magnetisation
3.5324
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CeErIn2 CeScIn2

Computed at

2025-01-16 03:56:27

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: agm026168548).

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 agm026168548
data_agm026168548
_cell_length_a     7.51353
_cell_length_b     7.51353
_cell_length_c     10.17392
_cell_angle_alpha  63.70135
_cell_angle_beta   116.29865
_cell_angle_gamma  143.09950
_cell_volume       304.93035
_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 0.83234 0.16766 0.99983 1.00000
  Ce2 Ce 0.16766 0.83234 0.00017 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.66936 0.33064 0.50015 1.00000
  Sc2 Sc 0.33064 0.66936 0.49985 1.00000
  In1 In 0.57842 0.42158 0.73617 1.00000
  In2 In 0.75308 0.24692 0.26513 1.00000
  In3 In 0.42158 0.57842 0.26383 1.00000
  In4 In 0.91011 0.08989 0.73555 1.00000
  In5 In 0.24692 0.75308 0.73487 1.00000
  In6 In 0.08989 0.91011 0.26445 1.00000
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