Navigation

HEAS Data Platform · Materials Science Database

Ho4Fe16B3C

Alexandria ALEX

Alex-ID: agm010976830 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ho4Fe16B3C
Alex-ID
agm010976830
Elements
4
Sites
24
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
307.61
ų
Cell a
5.0481
Å
Cell b
5.0481
Å
Cell c
13.9384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Fe16B3C
Ho
4.00 · 16.7%
Fe
16.00 · 66.7%
B
3.00 · 12.5%
C
1.00 · 4.2%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2093
eV/atom
Corrected total energy
-187.9973
eV
Raw total energy
-187.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8080
Total magnetisation
29.7100
μB

Additional Information

Prototype ID

AB3C4D16_40_spg187

Decomposition

Ho2Fe14B Ho5Fe19 HoFe4B Ho11(Fe2C3)6

Computed at

2024-11-09 11:26:38.816738

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: agm010976830).

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 agm010976830
data_agm010976830
_cell_length_a     5.04811
_cell_length_b     5.04811
_cell_length_c     13.93838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.60951
_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 0.33333 0.66667 0.24864 1.00000
  Ho2 Ho 0.33333 0.66667 0.75136 1.00000
  Ho3 Ho 0.33333 0.66667 0.00000 1.00000
  Ho4 Ho 0.33333 0.66667 0.50000 1.00000
  Fe1 Fe 0.66667 0.33333 0.24802 1.00000
  Fe2 Fe 0.66667 0.33333 0.75198 1.00000
  Fe3 Fe 0.00000 0.00000 0.75323 1.00000
  Fe4 Fe 0.00000 0.00000 0.24677 1.00000
  Fe5 Fe 0.83147 0.66295 0.10271 1.00000
  Fe6 Fe 0.83343 0.66685 0.60790 1.00000
  Fe7 Fe 0.33705 0.16853 0.10271 1.00000
  Fe8 Fe 0.33315 0.16657 0.60790 1.00000
  Fe9 Fe 0.83147 0.16853 0.10271 1.00000
  Fe10 Fe 0.83343 0.16657 0.60790 1.00000
  Fe11 Fe 0.83147 0.66295 0.89729 1.00000
  Fe12 Fe 0.83343 0.66685 0.39210 1.00000
  Fe13 Fe 0.33705 0.16853 0.89729 1.00000
  Fe14 Fe 0.33315 0.16657 0.39210 1.00000
  Fe15 Fe 0.83147 0.16853 0.89729 1.00000
  Fe16 Fe 0.83343 0.16657 0.39210 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
Get direct link