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Er4Cd2InAg

Alexandria ALEX

Alex-ID: agm004794271 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er4Cd2InAg
Alex-ID
agm004794271
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.16
ų
Cell a
5.2210
Å
Cell b
5.2210
Å
Cell c
9.0386
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Cd2InAg
Er
4.00 · 50.0%
Cd
2.00 · 25.0%
In
1.00 · 12.5%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.3442
eV/atom
Corrected total energy
-28.4730
eV
Raw total energy
-28.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
5.9537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Er6InAg5 Er2InAg Er4Cd3In

Computed at

2022-07-12 07:08:00.319151

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: agm004794271).

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 agm004794271
data_agm004794271
_cell_length_a     5.22104
_cell_length_b     5.22104
_cell_length_c     9.03857
_cell_angle_alpha  73.21269
_cell_angle_beta   73.21269
_cell_angle_gamma  60.00000
_cell_volume       201.15958
_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 0.37769 0.37769 0.86692 1.00000
  Er2 Er 0.87272 0.87272 0.38183 1.00000
  Er3 Er 0.12728 0.12728 0.61817 1.00000
  Er4 Er 0.62231 0.62231 0.13308 1.00000
  Cd1 Cd 0.74894 0.74894 0.75317 1.00000
  Cd2 Cd 0.25106 0.25106 0.24683 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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