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Yb4(FeB2)3

Alexandria ALEX

Alex-ID: agm005226515 · Space group: R-3m (#166)

Basic Information

Formula
Yb4(FeB2)3
Alex-ID
agm005226515
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.32
ų
Cell a
7.9975
Å
Cell b
7.9975
Å
Cell c
7.9975
Å
α angle
40.59
°
β angle
40.59
°
γ angle
40.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4(FeB2)3
Yb
4.00 · 30.8%
Fe
3.00 · 23.1%
B
6.00 · 46.2%

Energy & Stability

Energy above hull
0.4656
eV/atom
Formation energy
0.0875
eV/atom
Corrected total energy
-70.4188
eV
Raw total energy
-70.4188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7375
Total magnetisation
6.8110
μB

Additional Information

Prototype ID

A3B4C6_27_spg166

Decomposition

YbFeB4 Yb(FeB)4 Yb

Computed at

2023-05-06 12:54:15.701516

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: agm005226515).

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 agm005226515
data_agm005226515
_cell_length_a     7.99745
_cell_length_b     7.99745
_cell_length_c     7.99745
_cell_angle_alpha  40.58911
_cell_angle_beta   40.58911
_cell_angle_gamma  40.58911
_cell_volume       195.32391
_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
  Yb1 Yb 0.75938 0.75938 0.75938 1.00000
  Yb2 Yb 0.24062 0.24062 0.24062 1.00000
  Yb3 Yb 0.57574 0.57574 0.57574 1.00000
  Yb4 Yb 0.42426 0.42426 0.42426 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.89242 0.89242 0.89242 1.00000
  Fe3 Fe 0.10758 0.10758 0.10758 1.00000
  B1 B 0.35346 0.00000 0.64654 1.00000
  B2 B 0.64654 0.35346 0.00000 1.00000
  B3 B 0.00000 0.64654 0.35346 1.00000
  B4 B 0.35346 0.64654 0.00000 1.00000
  B5 B 0.00000 0.35346 0.64654 1.00000
  B6 B 0.64654 0.00000 0.35346 1.00000
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