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Ce2Sc2In3

Alexandria ALEX

Alex-ID: agm009575974 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Sc2In3
Alex-ID
agm009575974
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.35
ų
Cell a
5.4594
Å
Cell b
5.4594
Å
Cell c
8.1581
Å
α angle
81.61
°
β angle
81.61
°
γ angle
45.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sc2In3
Ce
2.00 · 28.6%
Sc
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.3174
eV/atom
Corrected total energy
-35.0616
eV
Raw total energy
-35.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.7126
Total magnetisation
1.2656
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

Ce3ScIn4 Sc2In Ce2In

Computed at

2024-04-19 13:06:37.191095

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: agm009575974).

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 agm009575974
data_agm009575974
_cell_length_a     5.45940
_cell_length_b     5.45940
_cell_length_c     8.15813
_cell_angle_alpha  81.61064
_cell_angle_beta   81.61064
_cell_angle_gamma  45.87957
_cell_volume       172.35020
_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 0.16148 0.16148 0.56355 1.00000
  Ce2 Ce 0.83852 0.83852 0.43645 1.00000
  Sc1 Sc 0.71517 0.71517 0.86880 1.00000
  Sc2 Sc 0.28483 0.28483 0.13120 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.57114 0.57114 0.26006 1.00000
  In3 In 0.42886 0.42886 0.73994 1.00000
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