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Dy3Zr5Mn

Alexandria ALEX

Alex-ID: agm072289167 · Space group: Amm2 (#38)

Basic Information

Formula
Dy3Zr5Mn
Alex-ID
agm072289167
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
224.08
ų
Cell a
6.7510
Å
Cell b
6.7510
Å
Cell c
4.9172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zr5Mn
Dy
3.00 · 33.3%
Zr
5.00 · 55.6%
Mn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
0.1358
eV/atom
Corrected total energy
-64.4992
eV
Raw total energy
-64.4992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.8470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Dy ZrMn2 Zr

Computed at

2024-09-24 14:26:35.790797

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: agm072289167).

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 agm072289167
data_agm072289167
_cell_length_a     6.75102
_cell_length_b     6.75102
_cell_length_c     4.91719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.18046
_cell_volume       224.08441
_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 0.55193 0.98052 0.00000 1.00000
  Dy2 Dy 0.98052 0.55193 0.00000 1.00000
  Dy3 Dy 0.47756 0.47756 0.00000 1.00000
  Zr1 Zr 0.04368 0.04368 0.00000 1.00000
  Zr2 Zr 0.25291 0.25291 0.50000 1.00000
  Zr3 Zr 0.71220 0.71220 0.50000 1.00000
  Zr4 Zr 0.26019 0.74701 0.50000 1.00000
  Zr5 Zr 0.74701 0.26019 0.50000 1.00000
  Mn1 Mn 0.98006 0.98006 0.50000 1.00000
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