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DyErZn4

Alexandria ALEX

Alex-ID: agm003751680 · Space group: P4/mmm (#123)

Basic Information

Formula
DyErZn4
Alex-ID
agm003751680
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
137.05
ų
Cell a
3.7227
Å
Cell b
3.8070
Å
Cell c
9.6700
Å
α angle
89.89
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErZn4
Dy
1.00 · 16.7%
Er
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4063
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-14.1387
eV
Raw total energy
-14.1387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
2.9183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1114_spg123

Decomposition

DyZn2 ErZn2

Computed at

2022-04-19 10:39:07.941524

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: agm003751680).

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 agm003751680
data_agm003751680
_cell_length_a     3.72270
_cell_length_b     3.80704
_cell_length_c     9.66998
_cell_angle_alpha  89.89490
_cell_angle_beta   89.97448
_cell_angle_gamma  89.99995
_cell_volume       137.04702
_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 0.50192 0.49630 0.99815 1.00000
  Er1 Er 0.00095 0.99828 0.49816 1.00000
  Zn1 Zn 0.50120 0.99666 0.24808 1.00000
  Zn2 Zn 0.50099 0.99732 0.74805 1.00000
  Zn3 Zn 0.00141 0.49728 0.74510 1.00000
  Zn4 Zn 0.00133 0.49789 0.25128 1.00000
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