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Y3Fe13B2

Alexandria ALEX

Alex-ID: agm007886090 · Space group: P6/mmm (#191)

Basic Information

Formula
Y3Fe13B2
Alex-ID
agm007886090
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
241.87
ų
Cell a
5.0406
Å
Cell b
5.0406
Å
Cell c
10.9921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Fe13B2
Y
3.00 · 16.7%
Fe
13.00 · 72.2%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-145.6871
eV
Raw total energy
-145.6871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9750
Total magnetisation
25.3243
μB

Additional Information

Prototype ID

A2B3C13_1_spg191

Decomposition

YFe3 YFe4B Y2Fe14B

Computed at

2024-10-02 20:25:01.990095

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: agm007886090).

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 agm007886090
data_agm007886090
_cell_length_a     5.04059
_cell_length_b     5.04059
_cell_length_c     10.99213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       241.86635
_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 0.32396 1.00000
  Y3 Y 0.00000 0.00000 0.67604 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.33333 0.66667 0.31858 1.00000
  Fe5 Fe 0.66667 0.33333 0.31858 1.00000
  Fe6 Fe 0.66667 0.33333 0.68142 1.00000
  Fe7 Fe 0.33333 0.66667 0.68142 1.00000
  Fe8 Fe 0.50000 0.00000 0.13726 1.00000
  Fe9 Fe 0.50000 0.50000 0.13726 1.00000
  Fe10 Fe 0.00000 0.50000 0.13726 1.00000
  Fe11 Fe 0.50000 0.00000 0.86274 1.00000
  Fe12 Fe 0.50000 0.50000 0.86274 1.00000
  Fe13 Fe 0.00000 0.50000 0.86274 1.00000
  B1 B 0.33333 0.66667 0.00000 1.00000
  B2 B 0.66667 0.33333 0.00000 1.00000
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