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CeSc3InFe

Alexandria ALEX

Alex-ID: agm024658095 · Space group: Immm (#71)

Basic Information

Formula
CeSc3InFe
Alex-ID
agm024658095
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.68
ų
Cell a
5.3546
Å
Cell b
6.7436
Å
Cell c
8.5423
Å
α angle
113.21
°
β angle
108.17
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc3InFe
Ce
2.00 · 16.7%
Sc
6.00 · 50.0%
In
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.2293
eV/atom
Corrected total energy
-75.0732
eV
Raw total energy
-75.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
13.9905
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Sc3In Sc2In ScFe2 Ce

Computed at

2025-04-01 19:14:47

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: agm024658095).

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 agm024658095
data_agm024658095
_cell_length_a     5.35464
_cell_length_b     6.74361
_cell_length_c     8.54226
_cell_angle_alpha  113.20879
_cell_angle_beta   108.16648
_cell_angle_gamma  90.00980
_cell_volume       266.67740
_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 0.49996 0.29065 0.99960 1.00000
  Ce2 Ce 0.50004 0.70935 0.00040 1.00000
  Sc1 Sc 0.31869 0.81754 0.63590 1.00000
  Sc2 Sc 0.11915 0.36230 0.23911 1.00000
  Sc3 Sc 0.11936 0.87808 0.24004 1.00000
  Sc4 Sc 0.88064 0.12192 0.75996 1.00000
  Sc5 Sc 0.88085 0.63770 0.76089 1.00000
  Sc6 Sc 0.68131 0.18246 0.36410 1.00000
  In1 In 0.29807 0.29924 0.59750 1.00000
  In2 In 0.70193 0.70076 0.40250 1.00000
  Fe1 Fe 0.25598 0.99989 0.99987 1.00000
  Fe2 Fe 0.74402 0.00011 0.00013 1.00000
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