Navigation

HEAS Data Platform · Materials Science Database

Er5CdFe2

Alexandria ALEX

Alex-ID: agm005919081 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Er5CdFe2
Alex-ID
agm005919081
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
385.39
ų
Cell a
7.4459
Å
Cell b
7.4459
Å
Cell c
8.7202
Å
α angle
115.27
°
β angle
115.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5CdFe2
Er
10.00 · 62.5%
Cd
2.00 · 12.5%
Fe
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.0937
eV/atom
Corrected total energy
-82.8264
eV
Raw total energy
-82.8264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9526
Total magnetisation
-2.2385
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Er3Fe Er10Cd3Fe ErFe2

Computed at

2023-08-24 13:39:08

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: agm005919081).

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 agm005919081
data_agm005919081
_cell_length_a     7.44589
_cell_length_b     7.44589
_cell_length_c     8.72021
_cell_angle_alpha  115.27308
_cell_angle_beta   115.27308
_cell_angle_gamma  90.00000
_cell_volume       385.39203
_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 0.53765 0.69389 0.73154 1.00000
  Er2 Er 0.80611 0.96235 0.26846 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.19389 0.03765 0.73154 1.00000
  Er6 Er 0.69389 0.19389 0.73154 1.00000
  Er7 Er 0.03765 0.53765 0.73154 1.00000
  Er8 Er 0.30611 0.80611 0.26846 1.00000
  Er9 Er 0.96235 0.46235 0.26846 1.00000
  Er10 Er 0.46235 0.30611 0.26846 1.00000
  Cd1 Cd 0.75000 0.75000 0.50000 1.00000
  Cd2 Cd 0.25000 0.25000 0.50000 1.00000
  Fe1 Fe 0.10867 0.39133 0.00000 1.00000
  Fe2 Fe 0.60867 0.10867 0.00000 1.00000
  Fe3 Fe 0.39133 0.89133 1.00000 1.00000
  Fe4 Fe 0.89133 0.60867 1.00000 1.00000
Get direct link