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GdErCd2

Alexandria ALEX

Alex-ID: agm082204011 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
GdErCd2
Alex-ID
agm082204011
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
209.61
ų
Cell a
6.4805
Å
Cell b
6.4805
Å
Cell c
5.3075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdErCd2
Gd
2.00 · 25.0%
Er
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.3247
eV/atom
Corrected total energy
-43.5796
eV
Raw total energy
-43.5796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.2831
Total magnetisation
15.7478
μB

Additional Information

Prototype ID

ABC2_172_spg63

Decomposition

GdErCd2

Computed at

2025-02-22 23:33:27

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: agm082204011).

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 agm082204011
data_agm082204011
_cell_length_a     6.48054
_cell_length_b     6.48054
_cell_length_c     5.30755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.88976
_cell_volume       209.60693
_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
  Gd1 Gd 0.37605 0.62395 0.75000 1.00000
  Gd2 Gd 0.62395 0.37605 0.25000 1.00000
  Er1 Er 0.12612 0.87388 0.25000 1.00000
  Er2 Er 0.87388 0.12612 0.75000 1.00000
  Cd1 Cd 0.36866 0.11908 0.75000 1.00000
  Cd2 Cd 0.63134 0.88092 0.25000 1.00000
  Cd3 Cd 0.11908 0.36866 0.25000 1.00000
  Cd4 Cd 0.88092 0.63134 0.75000 1.00000
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