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Er(Fe2B)6

Alexandria ALEX

Alex-ID: agm003684635 · Space group: R-3m (#166)

Basic Information

Formula
Er(Fe2B)6
Alex-ID
agm003684635
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.38
ų
Cell a
6.0208
Å
Cell b
6.0208
Å
Cell c
6.0208
Å
α angle
104.36
°
β angle
104.36
°
γ angle
104.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Fe2B)6
Er
1.00 · 5.3%
Fe
12.00 · 63.2%
B
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2858
eV/atom
Corrected total energy
-151.6106
eV
Raw total energy
-151.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7253
Total magnetisation
18.2755
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Fe2B Er(FeB)4 Fe

Computed at

2022-04-11 18:15:34.987587

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: agm003684635).

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 agm003684635
data_agm003684635
_cell_length_a     6.02082
_cell_length_b     6.02082
_cell_length_c     6.02082
_cell_angle_alpha  104.35722
_cell_angle_beta   104.35722
_cell_angle_gamma  104.35722
_cell_volume       193.38090
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.87104 0.12896 0.50000 1.00000
  Fe2 Fe 0.81502 0.54830 0.54830 1.00000
  Fe3 Fe 0.54830 0.54830 0.81502 1.00000
  Fe4 Fe 0.45170 0.18498 0.45170 1.00000
  Fe5 Fe 0.45170 0.45170 0.18498 1.00000
  Fe6 Fe 0.18498 0.45170 0.45170 1.00000
  Fe7 Fe 0.12896 0.50000 0.87104 1.00000
  Fe8 Fe 0.50000 0.87104 0.12896 1.00000
  Fe9 Fe 0.12896 0.87104 0.50000 1.00000
  Fe10 Fe 0.87104 0.50000 0.12896 1.00000
  Fe11 Fe 0.50000 0.12896 0.87104 1.00000
  Fe12 Fe 0.54830 0.81502 0.54830 1.00000
  B1 B 0.69594 0.23324 0.23324 1.00000
  B2 B 0.23324 0.23324 0.69594 1.00000
  B3 B 0.23324 0.69594 0.23324 1.00000
  B4 B 0.76676 0.76676 0.30406 1.00000
  B5 B 0.30406 0.76676 0.76676 1.00000
  B6 B 0.76676 0.30406 0.76676 1.00000
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