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ErSc(ZnCd)2

Alexandria ALEX

Alex-ID: agm055736615 · Space group: P-3m1 (#164)

Basic Information

Formula
ErSc(ZnCd)2
Alex-ID
agm055736615
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
125.16
ų
Cell a
4.6798
Å
Cell b
4.6798
Å
Cell c
6.5993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc(ZnCd)2
Er
1.00 · 16.7%
Sc
1.00 · 16.7%
Zn
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-17.0118
eV
Raw total energy
-17.0118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

ScZn2 ErCd2

Computed at

2025-04-16 17:52:09

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: agm055736615).

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 agm055736615
data_agm055736615
_cell_length_a     4.67980
_cell_length_b     4.67980
_cell_length_c     6.59928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.16466
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.26182 1.00000
  Zn2 Zn 0.66667 0.33333 0.73818 1.00000
  Cd1 Cd 0.33333 0.66667 0.73381 1.00000
  Cd2 Cd 0.66667 0.33333 0.26619 1.00000
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