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Ce2YScIn4

Alexandria ALEX

Alex-ID: agm044200427 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce2YScIn4
Alex-ID
agm044200427
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
207.69
ų
Cell a
3.3557
Å
Cell b
6.9180
Å
Cell c
8.9467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YScIn4
Ce
2.00 · 25.0%
Y
1.00 · 12.5%
Sc
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.3944
eV/atom
Corrected total energy
-38.8962
eV
Raw total energy
-38.8962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
13.2592
Total magnetisation
2.0321
μB

Additional Information

Prototype ID

ABC2D4_200_spg12

Decomposition

CeScIn2 YIn Ce3ScIn4

Computed at

2025-01-21 21:31:16

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: agm044200427).

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 agm044200427
data_agm044200427
_cell_length_a     3.35570
_cell_length_b     6.91796
_cell_length_c     8.94669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.69383
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.73917 0.26193 1.00000
  In2 In 0.50000 0.26083 0.73807 1.00000
  In3 In 0.50000 0.26083 0.26193 1.00000
  In4 In 0.50000 0.73917 0.73807 1.00000
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