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Y(BeN)2

Alexandria ALEX

Alex-ID: agm002201273 · Space group: C2/m (#12)

Basic Information

Formula
Y(BeN)2
Alex-ID
agm002201273
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.19
ų
Cell a
5.1506
Å
Cell b
5.2459
Å
Cell c
5.2459
Å
α angle
96.04
°
β angle
116.09
°
γ angle
116.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(BeN)2
Y
2.00 · 20.0%
Be
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-1.1932
eV/atom
Corrected total energy
-71.5732
eV
Raw total energy
-71.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
1.5751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_457_spg72

Decomposition

YBe13 Be3N2 YN

Computed at

2023-03-24 09:56:03.870717

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: agm002201273).

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 agm002201273
data_agm002201273
_cell_length_a     5.15057
_cell_length_b     5.24588
_cell_length_c     5.24588
_cell_angle_alpha  96.03780
_cell_angle_beta   116.09326
_cell_angle_gamma  116.09326
_cell_volume       106.19460
_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 1.00000 0.75818 0.74182 1.00000
  Y2 Y 0.00000 0.24182 0.25818 1.00000
  Be1 Be 0.25376 0.86337 0.36337 1.00000
  Be2 Be 0.50000 0.37614 0.12386 1.00000
  Be3 Be 0.74624 0.13663 0.63663 1.00000
  Be4 Be 0.50000 0.62386 0.87614 1.00000
  N1 N 0.50000 0.82594 0.67406 1.00000
  N2 N 0.15151 0.32271 0.82271 1.00000
  N3 N 0.84849 0.67729 0.17729 1.00000
  N4 N 0.50000 0.17406 0.32594 1.00000
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