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YBe3

Alexandria ALEX

Alex-ID: agm005489880 · Space group: I4/mmm (#139)

Basic Information

Formula
YBe3
Alex-ID
agm005489880
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.89
ų
Cell a
7.7486
Å
Cell b
7.7486
Å
Cell c
7.7486
Å
α angle
149.59
°
β angle
149.59
°
γ angle
43.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBe3
Y
2.00 · 25.0%
Be
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4885
eV/atom
Formation energy
0.3282
eV/atom
Corrected total energy
-32.6581
eV
Raw total energy
-32.6581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.1591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

YBe13 Y

Computed at

2023-03-18 08:54:05.875986

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: agm005489880).

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 agm005489880
data_agm005489880
_cell_length_a     7.74855
_cell_length_b     7.74855
_cell_length_c     7.74855
_cell_angle_alpha  149.58785
_cell_angle_beta   149.58785
_cell_angle_gamma  43.54673
_cell_volume       118.89018
_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 0.63594 0.63594 0.00000 1.00000
  Y2 Y 0.36406 0.36406 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.75000 0.25000 0.50000 1.00000
  Be4 Be 0.25000 0.75000 0.50000 1.00000
  Be5 Be 0.84135 0.84135 0.00000 1.00000
  Be6 Be 0.15865 0.15865 0.00000 1.00000
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