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YBe2As

Alexandria ALEX

Alex-ID: agm002801546 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
YBe2As
Alex-ID
agm002801546
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.49
ų
Cell a
7.1636
Å
Cell b
7.1636
Å
Cell c
5.7672
Å
α angle
51.61
°
β angle
51.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBe2As
Y
2.00 · 25.0%
Be
4.00 · 50.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7359
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-37.4821
eV
Raw total energy
-37.4821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

YBe13 Be3As2 YAs

Computed at

2016-03-16 23:40:02

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: agm002801546).

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 agm002801546
data_agm002801546
_cell_length_a     7.16360
_cell_length_b     7.16360
_cell_length_c     5.76720
_cell_angle_alpha  51.60618
_cell_angle_beta   51.60618
_cell_angle_gamma  90.00000
_cell_volume       141.49084
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.55657 0.12500 0.25000 1.00000
  Be2 Be 0.19343 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.44343 0.75000 1.00000
  Be4 Be 0.87500 0.80657 0.75000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
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