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BeFe2Ag

Alexandria ALEX

Alex-ID: agm002801889 · Space group: I-42d (#122)

Basic Information

Formula
BeFe2Ag
Alex-ID
agm002801889
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
106.40
ų
Cell a
3.4219
Å
Cell b
3.4219
Å
Cell c
9.4032
Å
α angle
79.52
°
β angle
79.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeFe2Ag
Be
2.00 · 25.0%
Fe
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6869
eV/atom
Formation energy
0.5796
eV/atom
Corrected total energy
-42.3690
eV
Raw total energy
-42.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
4.7368
Total magnetisation
9.8823
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Be2Fe Fe Ag

Computed at

2017-01-19 21:27:58

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: agm002801889).

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 agm002801889
data_agm002801889
_cell_length_a     3.42187
_cell_length_b     3.42187
_cell_length_c     9.40324
_cell_angle_alpha  79.51653
_cell_angle_beta   79.51653
_cell_angle_gamma  90.00000
_cell_volume       106.39704
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.60590 0.12500 0.25000 1.00000
  Fe2 Fe 0.14410 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.39410 0.75000 1.00000
  Fe4 Fe 0.87500 0.85590 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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