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Er3ScCd4

Alexandria ALEX

Alex-ID: agm033471641 · Space group: R-3m (#166)

Basic Information

Formula
Er3ScCd4
Alex-ID
agm033471641
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.94
ų
Cell a
8.9953
Å
Cell b
8.9953
Å
Cell c
8.9953
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ScCd4
Er
3.00 · 37.5%
Sc
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-26.0773
eV
Raw total energy
-26.0773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.6360
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

ScCd ErCd

Computed at

2025-03-09 06:25:47

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: agm033471641).

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 agm033471641
data_agm033471641
_cell_length_a     8.99534
_cell_length_b     8.99534
_cell_length_c     8.99534
_cell_angle_alpha  33.54258
_cell_angle_beta   33.54258
_cell_angle_gamma  33.54258
_cell_volume       197.94262
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.25107 0.25107 0.25107 1.00000
  Er3 Er 0.74893 0.74893 0.74893 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.62635 0.62635 0.62635 1.00000
  Cd2 Cd 0.12308 0.12308 0.12308 1.00000
  Cd3 Cd 0.87692 0.87692 0.87692 1.00000
  Cd4 Cd 0.37365 0.37365 0.37365 1.00000
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