LiY3(P3Ir4)2

High-Entropy Materials HEA

MP-ID: mp-3293307 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

LiY3(P3Ir4)2

MP-ID

mp-3293307

Elements

Sites

Density

11.7995

g/cm³

Volume

562.14

Å³

Cell a

3.9687

Cell b

11.2241

Cell c

12.6196

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.00	12.6196	1.0	(0,0,1)
14.04	6.3098	8.4	(0,0,2)
15.79	5.6121	3.1	(0,2,0)
16.11	5.5003	5.4	(0,1,2)
17.29	5.1279	2.5	(0,2,1)
21.12	4.2065	21.0	(0,0,3)
21.19	4.1934	3.4	(0,2,2)
23.50	3.7859	6.3	(1,0,1)
24.82	3.5871	10.2	(0,3,1)
26.48	3.3660	2.8	(0,2,3)
27.72	3.2184	1.1	(1,1,2)
27.72	3.2182	8.8	(0,3,2)
28.29	3.1549	12.7	(0,0,4)
28.44	3.1385	10.2	(1,2,1)
30.98	2.8867	10.3	(1,0,3)
31.03	2.8825	5.3	(1,2,2)
32.01	2.7957	1.3	(1,1,3)
32.69	2.7391	1.9	(0,4,1)
32.90	2.7224	1.7	(1,3,0)
33.68	2.6612	2.6	(1,3,1)
35.00	2.5639	4.4	(0,4,2)
35.93	2.4996	100.0	(1,3,2)
36.38	2.4696	31.1	(1,0,4)
37.28	2.4120	3.5	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.05698

eV/atom

Energy/atom

-30.84669

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8467

eV/atom

Volume/atom

15.62

Å³

c/a Ratio

3.1798

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.4187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4334

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.808

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293307

Reference Citation

The crystal structure and related material properties of LiY3(P3Ir4)2 were obtained from the Materials Project database (MP-ID: mp-3293307, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiY3(P3Ir4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96870167
_cell_length_b   11.22413552
_cell_length_c   12.61960325
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY3(P3Ir4)2
_chemical_formula_sum   'Li2 Y6 P12 Ir16'
_cell_volume   562.14332317
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.50000000  0.50000000  0.15202563  1.0
  Li  Li1  1  0.00000000  0.00000000  0.84797437  1.0
  Y  Y2  1  0.00000000  0.50000000  0.51719001  1.0
  Y  Y3  1  0.50000000  0.00000000  0.48280999  1.0
  Y  Y4  1  0.50000000  0.81803936  0.20458787  1.0
  Y  Y5  1  0.50000000  0.18196064  0.20458787  1.0
  Y  Y6  1  0.00000000  0.68196064  0.79541213  1.0
  Y  Y7  1  0.00000000  0.31803936  0.79541213  1.0
  P  P8  1  0.50000000  0.50000000  0.87969486  1.0
  P  P9  1  0.00000000  0.00000000  0.12030514  1.0
  P  P10  1  0.50000000  0.50000000  0.34170516  1.0
  P  P11  1  0.00000000  0.00000000  0.65829484  1.0
  P  P12  1  0.50000000  0.31169258  0.61813542  1.0
  P  P13  1  0.50000000  0.68830742  0.61813542  1.0
  P  P14  1  0.00000000  0.18830742  0.38186458  1.0
  P  P15  1  0.00000000  0.81169258  0.38186458  1.0
  P  P16  1  0.50000000  0.84428865  0.89156336  1.0
  P  P17  1  0.50000000  0.15571135  0.89156336  1.0
  P  P18  1  0.00000000  0.65571135  0.10843664  1.0
  P  P19  1  0.00000000  0.34428865  0.10843664  1.0
  Ir  Ir20  1  0.50000000  0.50000000  0.69817410  1.0
  Ir  Ir21  1  0.00000000  0.00000000  0.30182590  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.98415699  1.0
  Ir  Ir23  1  0.50000000  0.00000000  0.01584301  1.0
  Ir  Ir24  1  0.50000000  0.33196196  0.98858342  1.0
  Ir  Ir25  1  0.50000000  0.66803804  0.98858342  1.0
  Ir  Ir26  1  0.00000000  0.16803804  0.01141658  1.0
  Ir  Ir27  1  0.00000000  0.83196196  0.01141658  1.0
  Ir  Ir28  1  0.50000000  0.29379899  0.43064009  1.0
  Ir  Ir29  1  0.50000000  0.70620101  0.43064009  1.0
  Ir  Ir30  1  0.00000000  0.20620101  0.56935991  1.0
  Ir  Ir31  1  0.00000000  0.79379899  0.56935991  1.0
  Ir  Ir32  1  0.50000000  0.87300897  0.71144495  1.0
  Ir  Ir33  1  0.50000000  0.12699103  0.71144495  1.0
  Ir  Ir34  1  0.00000000  0.62699103  0.28855505  1.0
  Ir  Ir35  1  0.00000000  0.37300897  0.28855505  1.0

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