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Dy2Ho2Zn

Alexandria ALEX

Alex-ID: agm003401409 · Space group: I4_1/amd (#141)

Basic Information

Formula
Dy2Ho2Zn
Alex-ID
agm003401409
Elements
3
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
295.23
ų
Cell a
4.9354
Å
Cell b
4.9354
Å
Cell c
12.6130
Å
α angle
101.28
°
β angle
101.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho2Zn
Dy
4.00 · 40.0%
Ho
4.00 · 40.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-39.1672
eV
Raw total energy
-39.1672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
16.2278
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB2C2_1449_spg141

Decomposition

DyHoZn Ho2Zn Dy5Ho

Computed at

2022-02-12 03:31:17.178741

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: agm003401409).

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 agm003401409
data_agm003401409
_cell_length_a     4.93537
_cell_length_b     4.93537
_cell_length_c     12.61299
_cell_angle_alpha  101.28248
_cell_angle_beta   101.28248
_cell_angle_gamma  90.00000
_cell_volume       295.23187
_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 0.81877 0.81877 0.63754 1.00000
  Dy2 Dy 0.56877 0.06877 0.13754 1.00000
  Dy3 Dy 0.93123 0.43123 0.86246 1.00000
  Dy4 Dy 0.18123 0.18123 0.36246 1.00000
  Ho1 Ho 0.42563 0.92563 0.85126 1.00000
  Ho2 Ho 0.67563 0.67563 0.35126 1.00000
  Ho3 Ho 0.32437 0.32437 0.64874 1.00000
  Ho4 Ho 0.07437 0.57437 0.14874 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
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