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Be3Fe2Sn

Alexandria ALEX

Alex-ID: agm071918521 · Space group: P6/mmm (#191)

Basic Information

Formula
Be3Fe2Sn
Alex-ID
agm071918521
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
68.10
ų
Cell a
4.5597
Å
Cell b
4.5597
Å
Cell c
3.7822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Fe2Sn
Be
3.00 · 50.0%
Fe
2.00 · 33.3%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-32.3623
eV
Raw total energy
-32.3623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.9996
Total magnetisation
2.9989
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

FeSn Be2Fe Sn

Computed at

2024-09-13 13:27:19.912504

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: agm071918521).

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 agm071918521
data_agm071918521
_cell_length_a     4.55965
_cell_length_b     4.55965
_cell_length_c     3.78220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       68.09878
_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 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Be3 Be 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.66667 0.33333 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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