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Dy2Zr3Mn2

Alexandria ALEX

Alex-ID: agm009708796 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2Zr3Mn2
Alex-ID
agm009708796
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
152.87
ų
Cell a
14.4941
Å
Cell b
14.4941
Å
Cell c
3.2524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
167.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zr3Mn2
Dy
2.00 · 28.6%
Zr
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
0.1048
eV/atom
Corrected total energy
-52.4571
eV
Raw total energy
-52.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.6940
Total magnetisation
3.5108
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Dy ZrMn2 Zr

Computed at

2024-04-19 02:26:32.554682

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: agm009708796).

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 agm009708796
data_agm009708796
_cell_length_a     14.49409
_cell_length_b     14.49409
_cell_length_c     3.25237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  167.07133
_cell_volume       152.86964
_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 0.30636 0.69364 0.00000 1.00000
  Dy2 Dy 0.69364 0.30636 0.00000 1.00000
  Zr1 Zr 0.10918 0.89082 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.89082 0.10918 0.50000 1.00000
  Mn1 Mn 0.44373 0.55627 0.00000 1.00000
  Mn2 Mn 0.55627 0.44373 0.00000 1.00000
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