Dy(Zn5Ir)2

Alexandria ALEX

Alex-ID: agm017752002 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Dy(Zn5Ir)2

Alex-ID

agm017752002

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

413.41

Å³

Cell a

6.8879

Cell b

6.8879

Cell c

8.8430

α angle

90.00

β angle

90.00

γ angle

99.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy(Zn5Ir)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0355

eV/atom

Formation energy

-0.2613

eV/atom

Corrected total energy

-77.0095

Raw total energy

-77.0095

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0245

DOS at Fermi level

11.0088

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Dy(Zn10Ir)2 Zn41Ir8 DyZn4Ir

Computed at

2025-03-01 00:56:04

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: agm017752002).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017752002
data_agm017752002
_cell_length_a     6.88789
_cell_length_b     6.88789
_cell_length_c     8.84299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.80454
_cell_volume       413.41123
_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 0.36245 0.63755 0.25000 1.00000
  Dy2 Dy 0.63755 0.36245 0.75000 1.00000
  Zn1 Zn 0.89503 0.64939 0.25000 1.00000
  Zn2 Zn 0.10497 0.35061 0.75000 1.00000
  Zn3 Zn 0.35061 0.10497 0.25000 1.00000
  Zn4 Zn 0.64939 0.89503 0.75000 1.00000
  Zn5 Zn 0.02607 0.28464 0.25000 1.00000
  Zn6 Zn 0.97393 0.71536 0.75000 1.00000
  Zn7 Zn 0.71536 0.97393 0.25000 1.00000
  Zn8 Zn 0.28464 0.02607 0.75000 1.00000
  Zn9 Zn 0.36030 0.63970 0.89977 1.00000
  Zn10 Zn 0.63970 0.36030 0.39977 1.00000
  Zn11 Zn 0.36030 0.63970 0.60023 1.00000
  Zn12 Zn 0.63970 0.36030 0.10023 1.00000
  Zn13 Zn 0.12330 0.87670 0.46770 1.00000
  Zn14 Zn 0.87670 0.12330 0.96770 1.00000
  Zn15 Zn 0.12330 0.87670 0.03230 1.00000
  Zn16 Zn 0.87670 0.12330 0.53230 1.00000
  Zn17 Zn 0.27256 0.27256 0.50000 1.00000
  Zn18 Zn 0.72744 0.72744 0.00000 1.00000
  Zn19 Zn 0.72744 0.72744 0.50000 1.00000
  Zn20 Zn 0.27256 0.27256 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000

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