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YBeFe2

Alexandria ALEX

Alex-ID: agm002800599 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
YBeFe2
Alex-ID
agm002800599
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
134.56
ų
Cell a
4.1679
Å
Cell b
4.1679
Å
Cell c
8.2877
Å
α angle
75.44
°
β angle
75.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBeFe2
Y
2.00 · 25.0%
Be
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5061
eV/atom
Formation energy
0.3628
eV/atom
Corrected total energy
-51.3267
eV
Raw total energy
-51.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.2343
Total magnetisation
2.5645
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Be2Fe Y YFe2

Computed at

2017-01-19 22:49:53

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: agm002800599).

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 agm002800599
data_agm002800599
_cell_length_a     4.16793
_cell_length_b     4.16793
_cell_length_c     8.28768
_cell_angle_alpha  75.43646
_cell_angle_beta   75.43646
_cell_angle_gamma  90.00000
_cell_volume       134.56008
_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 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.37500 0.12500 0.25000 1.00000
  Fe2 Fe 0.37500 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.62500 0.75000 1.00000
  Fe4 Fe 0.87500 0.62500 0.75000 1.00000
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