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CeHo2(ScIn2)3

Alexandria ALEX

Alex-ID: agm032248420 · Space group: Cmmm (#65)

Basic Information

Formula
CeHo2(ScIn2)3
Alex-ID
agm032248420
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
298.15
ų
Cell a
8.0881
Å
Cell b
8.0881
Å
Cell c
7.6052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2(ScIn2)3
Ce
1.00 · 8.3%
Ho
2.00 · 16.7%
Sc
3.00 · 25.0%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.3951
eV/atom
Corrected total energy
-55.4449
eV
Raw total energy
-55.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.9525
Total magnetisation
0.9419
μB

Additional Information

Prototype ID

AB2C3D6_215_spg12

Decomposition

CeScIn2 HoIn ScIn

Computed at

2025-03-09 06:37:15

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: agm032248420).

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 agm032248420
data_agm032248420
_cell_length_a     8.08810
_cell_length_b     8.08810
_cell_length_c     7.60522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18107
_cell_volume       298.15409
_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 0.50000 0.50000 1.00000
  Ho1 Ho 0.16770 0.83230 0.50000 1.00000
  Ho2 Ho 0.83230 0.16770 0.50000 1.00000
  Sc1 Sc 0.83688 0.16312 0.00000 1.00000
  Sc2 Sc 0.16312 0.83688 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  In1 In 0.33024 0.66976 0.22949 1.00000
  In2 In 0.00000 0.00000 0.76749 1.00000
  In3 In 0.66976 0.33024 0.77051 1.00000
  In4 In 0.66976 0.33024 0.22949 1.00000
  In5 In 0.00000 0.00000 0.23251 1.00000
  In6 In 0.33024 0.66976 0.77051 1.00000
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