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ErSc2Cd3

Alexandria ALEX

Alex-ID: agm017113197 · Space group: Cmmm (#65)

Basic Information

Formula
ErSc2Cd3
Alex-ID
agm017113197
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
279.35
ų
Cell a
8.0687
Å
Cell b
8.0687
Å
Cell c
7.1599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2Cd3
Er
2.00 · 16.7%
Sc
4.00 · 33.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.2917
eV/atom
Corrected total energy
-43.4933
eV
Raw total energy
-43.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.1481
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

ScCd ErCd

Computed at

2024-12-23 12:51:26

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: agm017113197).

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 agm017113197
data_agm017113197
_cell_length_a     8.06866
_cell_length_b     8.06866
_cell_length_c     7.15988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18040
_cell_volume       279.35122
_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 0.33469 0.66531 0.50000 1.00000
  Er2 Er 0.66531 0.33469 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33073 0.66927 0.00000 1.00000
  Sc4 Sc 0.66927 0.33073 0.00000 1.00000
  Cd1 Cd 0.83661 0.16339 0.23824 1.00000
  Cd2 Cd 0.50000 0.50000 0.76251 1.00000
  Cd3 Cd 0.16339 0.83661 0.76176 1.00000
  Cd4 Cd 0.83661 0.16339 0.76176 1.00000
  Cd5 Cd 0.16339 0.83661 0.23824 1.00000
  Cd6 Cd 0.50000 0.50000 0.23749 1.00000
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