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YBe5

Alexandria ALEX

Alex-ID: agm005461484 · Space group: Cmmm (#65)

Basic Information

Formula
YBe5
Alex-ID
agm005461484
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
72.28
ų
Cell a
4.8539
Å
Cell b
4.8539
Å
Cell c
3.9371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBe5
Y
1.00 · 16.7%
Be
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4217
eV/atom
Formation energy
0.2435
eV/atom
Corrected total energy
-23.6329
eV
Raw total energy
-23.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_156_spg65

Decomposition

YBe13 Y

Computed at

2023-03-18 07:22:33.116706

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: agm005461484).

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 agm005461484
data_agm005461484
_cell_length_a     4.85387
_cell_length_b     4.85387
_cell_length_c     3.93707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.81017
_cell_volume       72.27909
_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
  Be1 Be 0.25068 0.74932 0.50000 1.00000
  Be2 Be 0.18191 0.81809 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Be4 Be 0.81809 0.18191 0.00000 1.00000
  Be5 Be 0.74932 0.25068 0.50000 1.00000
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