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Er4Cd2Ag

Alexandria ALEX

Alex-ID: agm005997912 · Space group: R-3m (#166)

Basic Information

Formula
Er4Cd2Ag
Alex-ID
agm005997912
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.31
ų
Cell a
5.1487
Å
Cell b
5.1487
Å
Cell c
8.8477
Å
α angle
73.08
°
β angle
73.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Cd2Ag
Cd
2.00 · 28.6%
Ag
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.1241
eV/atom
Corrected total energy
-23.8188
eV
Raw total energy
-23.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Er3Cd2 Er6CdAg5 Er2Cd

Computed at

2023-08-28 03:00:45

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: agm005997912).

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 agm005997912
data_agm005997912
_cell_length_a     5.14865
_cell_length_b     5.14865
_cell_length_c     8.84766
_cell_angle_alpha  73.08449
_cell_angle_beta   73.08449
_cell_angle_gamma  60.00000
_cell_volume       191.31016
_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
  Cd1 Cd 0.75003 0.75003 0.74992 1.00000
  Cd2 Cd 0.24997 0.24997 0.25008 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.87362 0.87362 0.37913 1.00000
  Er2 Er 0.12638 0.12638 0.62087 1.00000
  Er3 Er 0.62263 0.62263 0.13211 1.00000
  Er4 Er 0.37737 0.37737 0.86789 1.00000
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