Navigation

HEAS Data Platform · Materials Science Database

DyZr(BeGe)2

Alexandria ALEX

Alex-ID: agm048677528 · Space group: P-3m1 (#164)

Basic Information

Formula
DyZr(BeGe)2
Alex-ID
agm048677528
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
99.17
ų
Cell a
3.8396
Å
Cell b
3.8396
Å
Cell c
7.7676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZr(BeGe)2
Dy
1.00 · 16.7%
Zr
1.00 · 16.7%
Be
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.6588
eV/atom
Corrected total energy
-33.7918
eV
Raw total energy
-33.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_84_spg164

Decomposition

DyBeGe ZrBeGe

Computed at

2025-02-04 08:23:41

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: agm048677528).

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 agm048677528
data_agm048677528
_cell_length_a     3.83962
_cell_length_b     3.83962
_cell_length_c     7.76755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       99.17272
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.66667 0.33333 0.27037 1.00000
  Be2 Be 0.33333 0.66667 0.72963 1.00000
  Ge1 Ge 0.66667 0.33333 0.74126 1.00000
  Ge2 Ge 0.33333 0.66667 0.25874 1.00000
Get direct link