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ErFeB2

Alexandria ALEX

Alex-ID: agm005695320 · Space group: Pnma (#62)

Basic Information

Formula
ErFeB2
Alex-ID
agm005695320
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
183.94
ų
Cell a
3.4581
Å
Cell b
5.7833
Å
Cell c
9.1971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErFeB2
Er
4.00 · 25.0%
Fe
4.00 · 25.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.4809
eV/atom
Corrected total energy
-113.2154
eV
Raw total energy
-113.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.6708
Total magnetisation
-0.9950
μB

Additional Information

Prototype ID

ABC2_588_spg62

Decomposition

Er3Fe7B2 Er2Fe5B4 Er3FeB7

Computed at

2023-07-11 19:29:33.053883

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: agm005695320).

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 agm005695320
data_agm005695320
_cell_length_a     3.45812
_cell_length_b     5.78335
_cell_length_c     9.19711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.93780
_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 0.75000 0.38404 0.36337 1.00000
  Er2 Er 0.25000 0.61596 0.63663 1.00000
  Er3 Er 0.75000 0.88404 0.13663 1.00000
  Er4 Er 0.25000 0.11596 0.86337 1.00000
  Fe1 Fe 0.75000 0.38728 0.06149 1.00000
  Fe2 Fe 0.25000 0.61272 0.93851 1.00000
  Fe3 Fe 0.75000 0.88728 0.43851 1.00000
  Fe4 Fe 0.25000 0.11272 0.56149 1.00000
  B1 B 0.25000 0.03171 0.33655 1.00000
  B2 B 0.75000 0.96829 0.66345 1.00000
  B3 B 0.25000 0.53171 0.16345 1.00000
  B4 B 0.75000 0.46829 0.83655 1.00000
  B5 B 0.25000 0.23010 0.16586 1.00000
  B6 B 0.75000 0.76990 0.83414 1.00000
  B7 B 0.25000 0.73010 0.33414 1.00000
  B8 B 0.75000 0.26990 0.66586 1.00000
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