Na4LuP12Ir19

High-Entropy Materials HEA

MP-ID: mp-3293223 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Na4LuP12Ir19

MP-ID

mp-3293223

Elements

Sites

Density

13.3169

g/cm³

Volume

535.03

Å³

Cell a

12.5491

Cell b

12.5252

Cell c

3.9280

α Angle

90.00

β Angle

90.00

γ Angle

119.94

Space Group

Amm2

Point Group

mm2

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
8.15	10.8540	10.3	(0,1,0)
14.12	6.2745	16.9	(1,1,0)
14.14	6.2626	19.6	(1,-2,0)
16.30	5.4374	4.7	(2,0,0)
16.33	5.4270	2.8	(0,2,0)
21.63	4.1091	10.4	(2,1,0)
21.64	4.1058	7.7	(1,2,0)
21.67	4.1002	7.5	(1,-3,0)
24.09	3.6936	3.4	(0,1,1)
24.61	3.6180	1.9	(0,3,0)
26.78	3.3294	2.8	(1,1,1)
28.45	3.1373	18.7	(2,2,0)
28.51	3.1313	10.2	(2,-4,0)
29.62	3.0157	1.3	(3,1,0)
31.51	2.8394	8.7	(2,1,1)
31.52	2.8383	10.3	(1,2,1)
31.54	2.8365	14.7	(1,-3,1)
33.64	2.6639	1.3	(3,0,1)
36.01	2.4938	1.4	(3,2,0)
36.03	2.4926	2.5	(2,3,0)
36.66	2.4514	100.0	(2,2,1)
36.70	2.4485	51.3	(2,-4,1)
37.60	2.3920	10.7	(3,1,1)
37.63	2.3903	4.5	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.64794

eV/atom

Energy/atom

-32.73653

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7365

eV/atom

Volume/atom

14.86

Å³

c/a Ratio

0.3130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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 · 0.528

Element Family

5d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0472

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7062

J/mol·K

Ω Parameter

1.5481

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4175

smaller = more stable mixing

VEC

6.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293223

Reference Citation

The crystal structure and related material properties of Na4LuP12Ir19 were obtained from the Materials Project database (MP-ID: mp-3293223, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na4LuP12Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.54906188
_cell_length_b   12.52516091
_cell_length_c   3.92803788
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.93701123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4LuP12Ir19
_chemical_formula_sum   'Na4 Lu1 P12 Ir19'
_cell_volume   535.02758986
_cell_formula_units_Z   1
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
  Na  Na0  1  0.81957519  0.81871807  0.50000000  1.0
  Na  Na1  1  0.18042481  0.99914288  0.50000000  1.0
  Na  Na2  1  0.66717914  0.33359473  0.00000000  1.0
  Na  Na3  1  0.33282086  0.66641559  0.00000000  1.0
  Lu  Lu4  1  0.00000000  0.17465717  0.50000000  1.0
  P  P5  1  0.00000000  0.81945826  0.00000000  1.0
  P  P6  1  0.18270736  0.17765624  0.00000000  1.0
  P  P7  1  0.81729264  0.99494888  0.00000000  1.0
  P  P8  1  0.68753164  0.17582333  0.50000000  1.0
  P  P9  1  0.82331413  0.51283988  0.50000000  1.0
  P  P10  1  0.48728386  0.31251516  0.50000000  1.0
  P  P11  1  0.17668587  0.68952475  0.50000000  1.0
  P  P12  1  0.51271614  0.82523230  0.50000000  1.0
  P  P13  1  0.31246836  0.48829169  0.50000000  1.0
  P  P14  1  1.00000000  0.35912256  0.00000000  1.0
  P  P15  1  0.63990685  0.64035574  0.00000000  1.0
  P  P16  1  0.36009315  0.00044989  0.00000000  1.0
  Ir  Ir17  1  0.00000000  0.54039114  0.00000000  1.0
  Ir  Ir18  1  0.45565813  0.46083993  0.00000000  1.0
  Ir  Ir19  1  0.54434187  0.00518080  0.00000000  1.0
  Ir  Ir20  1  0.00000000  0.70828123  0.50000000  1.0
  Ir  Ir21  1  0.28930023  0.29131809  0.50000000  1.0
  Ir  Ir22  1  0.71069977  0.00201786  0.50000000  1.0
  Ir  Ir23  1  0.80922022  0.18065429  0.00000000  1.0
  Ir  Ir24  1  0.81758517  0.62153118  0.00000000  1.0
  Ir  Ir25  1  0.37931868  0.19752694  0.00000000  1.0
  Ir  Ir26  1  0.18241483  0.80394500  0.00000000  1.0
  Ir  Ir27  1  0.62068132  0.81820726  0.00000000  1.0
  Ir  Ir28  1  0.19077978  0.37143207  0.00000000  1.0
  Ir  Ir29  1  0.86935502  0.35977421  0.50000000  1.0
  Ir  Ir30  1  0.63822597  0.51082100  0.50000000  1.0
  Ir  Ir31  1  0.49072251  0.13141707  0.50000000  1.0
  Ir  Ir32  1  0.36177403  0.87259503  0.50000000  1.0
  Ir  Ir33  1  0.50927749  0.64069556  0.50000000  1.0
  Ir  Ir34  1  0.13064498  0.49041919  0.50000000  1.0
  Ir  Ir35  1  1.00000000  0.00420604  0.00000000  1.0

Get direct link