Navigation

HEAS Data Platform · Materials Science Database

Y3P4Ir7

Alexandria ALEX

Alex-ID: agm008540436 · Space group: C2/m (#12)

Basic Information

Formula
Y3P4Ir7
Alex-ID
agm008540436
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.58
ų
Cell a
7.7160
Å
Cell b
7.7160
Å
Cell c
9.2120
Å
α angle
57.12
°
β angle
57.12
°
γ angle
29.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3P4Ir7
Y
3.00 · 21.4%
P
4.00 · 28.6%
Ir
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.9084
eV/atom
Corrected total energy
-115.7736
eV
Raw total energy
-115.7736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0815
eV
DOS at Fermi level
5.9208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

YPIr2 Y7P12Ir17 YPIr3

Computed at

2024-05-15 09:14:11.640846

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: agm008540436).

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 agm008540436
data_agm008540436
_cell_length_a     7.71603
_cell_length_b     7.71603
_cell_length_c     9.21204
_cell_angle_alpha  57.11762
_cell_angle_beta   57.11762
_cell_angle_gamma  29.81344
_cell_volume       225.57756
_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
  Y1 Y 0.67339 0.67339 0.82917 1.00000
  Y2 Y 0.32661 0.32661 0.17083 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33271 0.33271 0.77449 1.00000
  P2 P 0.66729 0.66729 0.22551 1.00000
  P3 P 0.11084 0.11084 0.67210 1.00000
  P4 P 0.88916 0.88916 0.32790 1.00000
  Ir1 Ir 0.69876 0.69876 0.44950 1.00000
  Ir2 Ir 0.50688 0.50688 0.22584 1.00000
  Ir3 Ir 0.16485 0.16485 0.08071 1.00000
  Ir4 Ir 0.30124 0.30124 0.55050 1.00000
  Ir5 Ir 0.83515 0.83515 0.91929 1.00000
  Ir6 Ir 0.00000 0.00000 0.00000 1.00000
  Ir7 Ir 0.49312 0.49312 0.77416 1.00000
Get direct link