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Y(Fe3B)4

Alexandria ALEX

Alex-ID: agm003589751 · Space group: Im-3 (#204)

Basic Information

Formula
Y(Fe3B)4
Alex-ID
agm003589751
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
195.31
ų
Cell a
6.3306
Å
Cell b
6.3306
Å
Cell c
6.3306
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Fe3B)4
Y
1.00 · 5.9%
Fe
12.00 · 70.6%
B
4.00 · 23.5%

Energy & Stability

Energy above hull
0.3192
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-133.6166
eV
Raw total energy
-133.6166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0950
Total magnetisation
24.3388
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Y(FeB)4 Fe

Computed at

2022-04-03 23:41:03.082366

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: agm003589751).

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 agm003589751
data_agm003589751
_cell_length_a     6.33062
_cell_length_b     6.33062
_cell_length_c     6.33062
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       195.30625
_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
  Fe1 Fe 0.82429 0.33972 0.16401 1.00000
  Fe2 Fe 0.33972 0.51543 0.17571 1.00000
  Fe3 Fe 0.83599 0.17571 0.66028 1.00000
  Fe4 Fe 0.33972 0.16401 0.82429 1.00000
  Fe5 Fe 0.16401 0.82429 0.33972 1.00000
  Fe6 Fe 0.66028 0.48457 0.82429 1.00000
  Fe7 Fe 0.51543 0.17571 0.33972 1.00000
  Fe8 Fe 0.48457 0.82429 0.66028 1.00000
  Fe9 Fe 0.66028 0.83599 0.17571 1.00000
  Fe10 Fe 0.82429 0.66028 0.48457 1.00000
  Fe11 Fe 0.17571 0.33972 0.51543 1.00000
  Fe12 Fe 0.17571 0.66028 0.83599 1.00000
  B1 B 0.00000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  B3 B 0.50000 0.50000 0.50000 1.00000
  B4 B 0.00000 0.00000 0.50000 1.00000
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