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YBe2Sb

Alexandria ALEX

Alex-ID: agm002799079 · Space group: I-42d (#122)

Basic Information

Formula
YBe2Sb
Alex-ID
agm002799079
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
160.24
ų
Cell a
7.3725
Å
Cell b
7.3725
Å
Cell c
5.9890
Å
α angle
52.01
°
β angle
52.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBe2Sb
Y
2.00 · 25.0%
Sb
2.00 · 25.0%
Be
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7989
eV/atom
Formation energy
0.1986
eV/atom
Corrected total energy
-34.4871
eV
Raw total energy
-34.4871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

YBe13 Sb YSb

Computed at

2016-03-17 04:43:22

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: agm002799079).

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 agm002799079
data_agm002799079
_cell_length_a     7.37248
_cell_length_b     7.37248
_cell_length_c     5.98900
_cell_angle_alpha  52.01162
_cell_angle_beta   52.01162
_cell_angle_gamma  90.00000
_cell_volume       160.24072
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.67202 0.12500 0.25000 1.00000
  Be2 Be 0.07798 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.32798 0.75000 1.00000
  Be4 Be 0.87500 0.92202 0.75000 1.00000
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