Navigation

HEAS Data Platform · Materials Science Database

Er6ZnFe2

Alexandria ALEX

Alex-ID: agm005703113 · Space group: Immm (#71)

Basic Information

Formula
Er6ZnFe2
Alex-ID
agm005703113
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
427.33
ų
Cell a
8.2240
Å
Cell b
8.2240
Å
Cell c
8.2240
Å
α angle
106.51
°
β angle
110.93
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnFe2
Er
12.00 · 66.7%
Zn
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-93.1927
eV
Raw total energy
-93.1927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
21.5274
Total magnetisation
3.4788
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er3Fe Er10Zn3Fe ErFe2

Computed at

2023-07-07 01:52:18.933269

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: agm005703113).

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 agm005703113
data_agm005703113
_cell_length_a     8.22401
_cell_length_b     8.22401
_cell_length_c     8.22401
_cell_angle_alpha  106.51365
_cell_angle_beta   110.93435
_cell_angle_gamma  111.00555
_cell_volume       427.33199
_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 0.53049 0.71576 0.81473 1.00000
  Er2 Er 0.46951 0.28424 0.18527 1.00000
  Er3 Er 0.09897 0.28424 0.81473 1.00000
  Er4 Er 0.90103 0.71576 0.18527 1.00000
  Er5 Er 0.79633 0.76972 0.56605 1.00000
  Er6 Er 0.20367 0.23028 0.43395 1.00000
  Er7 Er 0.20367 0.76972 0.97339 1.00000
  Er8 Er 0.79633 0.23028 0.02661 1.00000
  Er9 Er 0.70274 0.38796 0.68522 1.00000
  Er10 Er 0.29726 0.61204 0.31478 1.00000
  Er11 Er 0.29726 0.98248 0.68522 1.00000
  Er12 Er 0.70274 0.01752 0.31478 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.38980 0.88980 1.00000
  Fe2 Fe 0.50000 0.61020 0.11020 1.00000
  Fe3 Fe 0.61968 0.00000 0.61968 1.00000
  Fe4 Fe 0.38032 1.00000 0.38032 1.00000
Get direct link