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Ho2(FeB2)3

Alexandria ALEX

Alex-ID: agm005607913 · Space group: Cmmm (#65)

Basic Information

Formula
Ho2(FeB2)3
Alex-ID
agm005607913
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.26
ų
Cell a
3.4971
Å
Cell b
5.8040
Å
Cell c
5.8040
Å
α angle
99.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(FeB2)3
Ho
2.00 · 18.2%
Fe
3.00 · 27.3%
B
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.4891
eV/atom
Corrected total energy
-79.9902
eV
Raw total energy
-79.9902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
6.5971
Total magnetisation
4.1656
μB

Additional Information

Prototype ID

A2B3C6_20_spg65

Decomposition

HoFeB4 Ho(FeB)4 Ho3FeB7

Computed at

2023-06-12 07:55:58.506927

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: agm005607913).

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 agm005607913
data_agm005607913
_cell_length_a     3.49714
_cell_length_b     5.80399
_cell_length_c     5.80399
_cell_angle_alpha  99.28691
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.26174
_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
  Ho1 Ho 0.00000 0.28563 0.71437 1.00000
  Ho2 Ho 0.00000 0.71437 0.28563 1.00000
  Fe1 Fe 0.00000 0.20722 0.20722 1.00000
  Fe2 Fe 0.00000 0.79278 0.79278 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.38147 0.38147 1.00000
  B2 B 0.50000 0.61853 0.61853 1.00000
  B3 B 0.50000 0.08062 0.38587 1.00000
  B4 B 0.50000 0.91938 0.61413 1.00000
  B5 B 0.50000 0.38587 0.08062 1.00000
  B6 B 0.50000 0.61413 0.91938 1.00000
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