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Dy3SbHIr

Alexandria ALEX

Alex-ID: agm007652293 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy3SbHIr
Alex-ID
agm007652293
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
273.50
ų
Cell a
4.1855
Å
Cell b
8.2006
Å
Cell c
8.4043
Å
α angle
71.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3SbHIr
Dy
6.00 · 50.0%
Sb
2.00 · 16.7%
H
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.8541
eV/atom
Corrected total energy
-70.3174
eV
Raw total energy
-70.3174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
5.5509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_373_spg11

Decomposition

Dy4Ir3 Dy5Ir3 DyH2 DySb

Computed at

2024-03-06 04:21:03.898021

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: agm007652293).

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 agm007652293
data_agm007652293
_cell_length_a     4.18547
_cell_length_b     8.20062
_cell_length_c     8.40434
_cell_angle_alpha  71.46595
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.50492
_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 0.75000 0.82300 0.56368 1.00000
  Dy2 Dy 0.25000 0.82329 0.89491 1.00000
  Dy3 Dy 0.25000 0.43151 0.75699 1.00000
  Dy4 Dy 0.25000 0.17700 0.43632 1.00000
  Dy5 Dy 0.75000 0.56849 0.24301 1.00000
  Dy6 Dy 0.75000 0.17671 0.10509 1.00000
  Sb1 Sb 0.25000 0.85975 0.26399 1.00000
  Sb2 Sb 0.75000 0.14025 0.73601 1.00000
  H1 H 0.75000 0.09830 0.38900 1.00000
  H2 H 0.25000 0.90170 0.61100 1.00000
  Ir1 Ir 0.75000 0.58346 0.88884 1.00000
  Ir2 Ir 0.25000 0.41654 0.11116 1.00000
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