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DyPIr3

Alexandria ALEX

Alex-ID: agm005808670 · Space group: I4mm (#107)

Basic Information

Formula
DyPIr3
Alex-ID
agm005808670
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
84.43
ų
Cell a
3.9868
Å
Cell b
3.9867
Å
Cell c
6.0128
Å
α angle
70.65
°
β angle
70.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPIr3
Dy
1.00 · 20.0%
P
1.00 · 20.0%
Ir
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.7884
eV/atom
Corrected total energy
-40.5388
eV
Raw total energy
-40.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

DyPIr3

Computed at

2023-07-08 01:48:28.442649

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: agm005808670).

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 agm005808670
data_agm005808670
_cell_length_a     3.98685
_cell_length_b     3.98674
_cell_length_c     6.01277
_cell_angle_alpha  70.65031
_cell_angle_beta   70.64953
_cell_angle_gamma  89.99995
_cell_volume       84.42836
_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 0.39652 0.20000 0.91244 1.00000
  P1 P 0.02154 0.82505 0.66210 1.00000
  Ir1 Ir 0.63876 0.94246 0.42746 1.00000
  Ir2 Ir 0.13899 0.44224 0.42745 1.00000
  Ir3 Ir 0.81195 0.61543 0.08169 1.00000
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