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Y4Be5

Alexandria ALEX

Alex-ID: agm005502894 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4Be5
Alex-ID
agm005502894
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.05
ų
Cell a
7.3633
Å
Cell b
7.3633
Å
Cell c
7.3633
Å
α angle
93.90
°
β angle
93.90
°
γ angle
149.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Be5
Y
4.00 · 44.4%
Be
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4791
eV/atom
Formation energy
0.3603
eV/atom
Corrected total energy
-41.2404
eV
Raw total energy
-41.2404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.8212
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

YBe13 Y

Computed at

2023-03-19 11:58:25.536009

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: agm005502894).

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 agm005502894
data_agm005502894
_cell_length_a     7.36328
_cell_length_b     7.36328
_cell_length_c     7.36328
_cell_angle_alpha  93.89909
_cell_angle_beta   93.89909
_cell_angle_gamma  149.76883
_cell_volume       194.04929
_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 0.28312 0.00000 0.28312 1.00000
  Y2 Y 0.71688 0.00000 0.71688 1.00000
  Y3 Y 0.00000 0.71688 0.71688 1.00000
  Y4 Y 0.00000 0.28312 0.28312 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.28188 0.71812 0.00000 1.00000
  Be3 Be 0.71812 0.28188 0.00000 1.00000
  Be4 Be 0.71812 0.71812 0.43623 1.00000
  Be5 Be 0.28188 0.28188 0.56377 1.00000
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