Y8P14Ir17
Alexandria ALEXAlex-ID: agm017265703 · Space group: I4cm (#108)
Basic Information
Formula
Y8P14Ir17
Alex-ID
agm017265703
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,270.60
ų
Cell a
12.6920
Å
Cell b
12.6920
Å
Cell c
12.6920
Å
α angle
126.75
°
β angle
126.75
°
γ angle
78.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y8P14Ir17
Y
16.00 · 20.5%
P
28.00 · 35.9%
Ir
34.00 · 43.6%
Energy & Stability
Energy above hull
0.0207
eV/atom
Formation energy
-0.9711
eV/atom
Corrected total energy
-631.9057
eV
Raw total energy
-631.9057
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1935
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Y14(P8Ir11)3 Y3(PIr)4 P2Ir
Computed at
2025-01-19 04:19:15
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: agm017265703).
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 agm017265703
data_agm017265703
_cell_length_a 12.69195
_cell_length_b 12.69195
_cell_length_c 12.69195
_cell_angle_alpha 126.74519
_cell_angle_beta 126.74519
_cell_angle_gamma 78.66678
_cell_volume 1270.59583
_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 0.04298 0.54298 0.93656 1.00000
Y2 Y 0.60642 0.10642 0.06344 1.00000
Y3 Y 0.10642 0.04298 0.50000 1.00000
Y4 Y 0.54298 0.60642 0.50000 1.00000
Y5 Y 0.83093 0.83093 0.00000 1.00000
Y6 Y 0.33093 0.33093 0.00000 1.00000
Y7 Y 0.32183 0.82183 0.50000 1.00000
Y8 Y 0.82183 0.32183 0.50000 1.00000
Y9 Y 0.58869 0.81848 0.25960 1.00000
Y10 Y 0.55888 0.32909 0.74040 1.00000
Y11 Y 0.32909 0.58869 0.77020 1.00000
Y12 Y 0.08869 0.82909 0.77020 1.00000
Y13 Y 0.81848 0.55888 0.22980 1.00000
Y14 Y 0.05888 0.31848 0.22980 1.00000
Y15 Y 0.82909 0.05888 0.74040 1.00000
Y16 Y 0.31848 0.08869 0.25960 1.00000
P1 P 0.01500 0.74914 0.22555 1.00000
P2 P 0.52359 0.78945 0.77445 1.00000
P3 P 0.78945 0.01500 0.26586 1.00000
P4 P 0.51500 0.28945 0.26586 1.00000
P5 P 0.74914 0.52359 0.73414 1.00000
P6 P 0.02359 0.24914 0.73414 1.00000
P7 P 0.28945 0.02359 0.77445 1.00000
P8 P 0.24914 0.51500 0.22555 1.00000
P9 P 0.10521 0.04877 0.26686 1.00000
P10 P 0.78191 0.83835 0.73314 1.00000
P11 P 0.83835 0.10521 0.05644 1.00000
P12 P 0.60521 0.33835 0.05644 1.00000
P13 P 0.04877 0.78191 0.94356 1.00000
P14 P 0.28191 0.54877 0.94356 1.00000
P15 P 0.33835 0.28191 0.73314 1.00000
P16 P 0.54877 0.60521 0.26686 1.00000
P17 P 0.62465 0.62465 0.00000 1.00000
P18 P 0.12465 0.12465 0.00000 1.00000
P19 P 0.55367 0.05367 0.66728 1.00000
P20 P 0.38638 0.88638 0.33272 1.00000
P21 P 0.88638 0.55367 0.50000 1.00000
P22 P 0.05367 0.38638 0.50000 1.00000
P23 P 0.12555 0.62555 0.50000 1.00000
P24 P 0.62555 0.12555 0.50000 1.00000
P25 P 0.86461 0.36461 0.97646 1.00000
P26 P 0.38815 0.88815 0.02354 1.00000
P27 P 0.88815 0.86461 0.50000 1.00000
P28 P 0.36461 0.38815 0.50000 1.00000
Ir1 Ir 0.93800 0.14426 0.31271 1.00000
Ir2 Ir 0.83155 0.62529 0.68729 1.00000
Ir3 Ir 0.62529 0.93800 0.79373 1.00000
Ir4 Ir 0.43800 0.12529 0.79373 1.00000
Ir5 Ir 0.14426 0.83155 0.20627 1.00000
Ir6 Ir 0.33155 0.64426 0.20627 1.00000
Ir7 Ir 0.12529 0.33155 0.68729 1.00000
Ir8 Ir 0.64426 0.43800 0.31271 1.00000
Ir9 Ir 0.81187 0.31187 0.73433 1.00000
Ir10 Ir 0.57754 0.07754 0.26567 1.00000
Ir11 Ir 0.07754 0.81187 0.50000 1.00000
Ir12 Ir 0.31187 0.57754 0.50000 1.00000
Ir13 Ir 0.07826 0.57826 0.73625 1.00000
Ir14 Ir 0.84201 0.34201 0.26375 1.00000
Ir15 Ir 0.34201 0.07826 0.50000 1.00000
Ir16 Ir 0.57826 0.84201 0.50000 1.00000
Ir17 Ir 0.72822 0.22822 0.93895 1.00000
Ir18 Ir 0.28927 0.78927 0.06105 1.00000
Ir19 Ir 0.78927 0.72822 0.50000 1.00000
Ir20 Ir 0.22822 0.28927 0.50000 1.00000
Ir21 Ir 0.83418 0.81584 0.24842 1.00000
Ir22 Ir 0.56742 0.58576 0.75158 1.00000
Ir23 Ir 0.58576 0.83418 0.01834 1.00000
Ir24 Ir 0.33418 0.08576 0.01834 1.00000
Ir25 Ir 0.81584 0.56742 0.98166 1.00000
Ir26 Ir 0.06742 0.31584 0.98166 1.00000
Ir27 Ir 0.08576 0.06742 0.75158 1.00000
Ir28 Ir 0.31584 0.33418 0.24842 1.00000
Ir29 Ir 0.33030 0.83030 0.76698 1.00000
Ir30 Ir 0.06332 0.56332 0.23302 1.00000
Ir31 Ir 0.56332 0.33030 0.50000 1.00000
Ir32 Ir 0.83030 0.06332 0.50000 1.00000
Ir33 Ir 0.99485 0.99485 0.00000 1.00000
Ir34 Ir 0.49485 0.49485 0.00000 1.00000
