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DyP3Ir5

Alexandria ALEX

Alex-ID: agm005952001 · Space group: Cmcm (#63)

Basic Information

Formula
DyP3Ir5
Alex-ID
agm005952001
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.55
ų
Cell a
3.9155
Å
Cell b
6.3684
Å
Cell c
12.2870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyP3Ir5
Dy
2.00 · 11.1%
P
6.00 · 33.3%
Ir
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.5607
eV/atom
Corrected total energy
-140.3684
eV
Raw total energy
-140.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_360_spg63

Decomposition

Dy6P13Ir20 PIr2

Computed at

2023-08-01 04:28:16.518038

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: agm005952001).

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 agm005952001
data_agm005952001
_cell_length_a     3.91551
_cell_length_b     6.36845
_cell_length_c     12.28700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.90351
_cell_volume       291.54862
_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 0.84947 0.69893 0.75000 1.00000
  Dy2 Dy 0.15053 0.30107 0.25000 1.00000
  P1 P 0.39414 0.78829 0.94747 1.00000
  P2 P 0.87961 0.75922 0.25000 1.00000
  P3 P 0.39414 0.78829 0.55253 1.00000
  P4 P 0.60586 0.21171 0.44747 1.00000
  P5 P 0.12039 0.24078 0.75000 1.00000
  P6 P 0.60586 0.21171 0.05253 1.00000
  Ir1 Ir 0.78459 0.56919 0.41849 1.00000
  Ir2 Ir 0.21541 0.43081 0.91849 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.00000 0.00000 1.00000
  Ir5 Ir 0.43488 0.86975 0.13997 1.00000
  Ir6 Ir 0.56512 0.13025 0.86003 1.00000
  Ir7 Ir 0.56512 0.13025 0.63997 1.00000
  Ir8 Ir 0.78459 0.56919 0.08151 1.00000
  Ir9 Ir 0.21541 0.43081 0.58151 1.00000
  Ir10 Ir 0.43488 0.86975 0.36003 1.00000
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