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Dy2Be3As4

Alexandria ALEX

Alex-ID: agm075671577 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Dy2Be3As4
Alex-ID
agm075671577
Elements
3
Sites
18
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
344.32
ų
Cell a
7.8439
Å
Cell b
7.8439
Å
Cell c
6.4621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Be3As4
Dy
4.00 · 22.2%
Be
6.00 · 33.3%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.6993
eV/atom
Corrected total energy
-90.5562
eV
Raw total energy
-90.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.0267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2772_spg164

Decomposition

Be3As2 DyAs

Computed at

2025-03-14 10:21:34

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: agm075671577).

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 agm075671577
data_agm075671577
_cell_length_a     7.84388
_cell_length_b     7.84388
_cell_length_c     6.46213
_cell_angle_alpha  89.99542
_cell_angle_beta   90.00458
_cell_angle_gamma  120.00050
_cell_volume       344.32234
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Be1 Be 0.33559 0.66441 0.36490 1.00000
  Be2 Be 0.66441 0.33559 0.63510 1.00000
  Be3 Be 0.82904 0.66448 0.36487 1.00000
  Be4 Be 0.17096 0.33552 0.63513 1.00000
  Be5 Be 0.33552 0.17096 0.36487 1.00000
  Be6 Be 0.66448 0.82904 0.63513 1.00000
  As1 As 0.33161 0.16329 0.72213 1.00000
  As2 As 0.16329 0.33161 0.27787 1.00000
  As3 As 0.83329 0.16671 0.72361 1.00000
  As4 As 0.66837 0.33163 0.27783 1.00000
  As5 As 0.83671 0.66839 0.72213 1.00000
  As6 As 0.66839 0.83671 0.27787 1.00000
  As7 As 0.16671 0.83329 0.27639 1.00000
  As8 As 0.33163 0.66837 0.72217 1.00000
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