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YFeCo3B

Alexandria ALEX

Alex-ID: agm005284558 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
YFeCo3B
Alex-ID
agm005284558
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
150.26
ų
Cell a
5.0528
Å
Cell b
5.0528
Å
Cell c
6.7959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFeCo3B
Y
2.00 · 16.7%
Fe
2.00 · 16.7%
Co
6.00 · 50.0%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3080
eV/atom
Corrected total energy
-89.6446
eV
Raw total energy
-89.6446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.1578
Total magnetisation
9.1404
μB

Additional Information

Prototype ID

ABCD3_817_spg191

Decomposition

YFeCo3B

Computed at

2023-04-21 12:29:18.542038

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: agm005284558).

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 agm005284558
data_agm005284558
_cell_length_a     5.05280
_cell_length_b     5.05280
_cell_length_c     6.79587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       150.25889
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.66667 0.33333 0.00000 1.00000
  Fe2 Fe 0.33333 0.66667 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.71163 1.00000
  Co2 Co 0.50000 0.00000 0.71163 1.00000
  Co3 Co 0.00000 0.50000 0.71163 1.00000
  Co4 Co 0.50000 0.50000 0.28837 1.00000
  Co5 Co 0.50000 0.00000 0.28837 1.00000
  Co6 Co 0.00000 0.50000 0.28837 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.33333 0.66667 0.50000 1.00000
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