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YBe2Sn

Alexandria ALEX

Alex-ID: agm002800441 · Space group: I4_1/amd (#141)

Basic Information

Formula
YBe2Sn
Alex-ID
agm002800441
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
165.35
ų
Cell a
4.4162
Å
Cell b
4.4162
Å
Cell c
9.0353
Å
α angle
75.85
°
β angle
75.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBe2Sn
Y
2.00 · 25.0%
Be
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5973
eV/atom
Formation energy
0.1542
eV/atom
Corrected total energy
-34.6027
eV
Raw total energy
-34.6027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

YBe13 YSn2 YSn

Computed at

2016-03-16 23:20:14

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: agm002800441).

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 agm002800441
data_agm002800441
_cell_length_a     4.41615
_cell_length_b     4.41615
_cell_length_c     9.03528
_cell_angle_alpha  75.85457
_cell_angle_beta   75.85457
_cell_angle_gamma  90.00000
_cell_volume       165.35140
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.87591 0.12500 0.25000 1.00000
  Be2 Be 0.87409 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.12409 0.75000 1.00000
  Be4 Be 0.87500 0.12591 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
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