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Dy3ErZn4

Alexandria ALEX

Alex-ID: agm048334285 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Dy3ErZn4
Alex-ID
agm048334285
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
180.59
ų
Cell a
3.5836
Å
Cell b
5.0192
Å
Cell c
10.0399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErZn4
Dy
3.00 · 37.5%
Er
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.3404
eV/atom
Corrected total energy
-26.2098
eV
Raw total energy
-26.2098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.1739
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Dy3ErZn4

Computed at

2024-11-03 07:01:38.644878

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: agm048334285).

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 agm048334285
data_agm048334285
_cell_length_a     3.58365
_cell_length_b     5.01923
_cell_length_c     10.03990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.58908
_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 0.00000 0.24966 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.75034 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.75162 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.00000 0.50000 0.24838 1.00000
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