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CeSc7In4

Alexandria ALEX

Alex-ID: agm003667906 · Space group: C2/m (#12)

Basic Information

Formula
CeSc7In4
Alex-ID
agm003667906
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.62
ų
Cell a
5.2534
Å
Cell b
8.8937
Å
Cell c
7.3272
Å
α angle
77.03
°
β angle
68.99
°
γ angle
72.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc7In4
Ce
1.00 · 8.3%
Sc
7.00 · 58.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2910
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-62.0917
eV
Raw total energy
-62.0917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
17.1695
Total magnetisation
1.1772
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Sc2In Ce2In

Computed at

2022-04-20 15:35:21.302624

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: agm003667906).

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 agm003667906
data_agm003667906
_cell_length_a     5.25342
_cell_length_b     8.89370
_cell_length_c     7.32717
_cell_angle_alpha  77.02649
_cell_angle_beta   68.99255
_cell_angle_gamma  72.82176
_cell_volume       302.61922
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.78412 0.87322 0.55854 1.00000
  Sc2 Sc 0.21588 0.12678 0.44146 1.00000
  Sc3 Sc 0.06111 0.60707 0.27071 1.00000
  Sc4 Sc 0.93889 0.39293 0.72929 1.00000
  Sc5 Sc 0.29309 0.64365 0.77017 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.70691 0.35635 0.22983 1.00000
  In1 In 0.56959 0.22602 0.63480 1.00000
  In2 In 0.43041 0.77398 0.36520 1.00000
  In3 In 0.68251 0.66881 0.96618 1.00000
  In4 In 0.31749 0.33119 0.03382 1.00000
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