NaEr3Ir8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294826 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

NaEr3Ir8

MP-ID

mp-3294826

Elements

Sites

Density

16.4485

g/cm³

Volume

208.22

Å³

Cell a

5.2808

Cell b

5.2808

Cell c

8.6216

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.26	8.6216	7.4	(0,0,0,1)
19.41	4.5733	32.0	(1,0,-1,0)
20.60	4.3108	19.8	(0,0,0,2)
22.00	4.0401	20.1	(1,0,-1,1)
28.45	3.1369	10.4	(1,0,-1,2)
33.95	2.6404	24.3	(2,-1,-1,0)
35.56	2.5247	1.4	(2,-1,-1,1)
36.94	2.4333	84.7	(1,0,-1,3)
39.41	2.2867	12.8	(2,0,-2,0)
40.04	2.2516	89.7	(2,-1,-1,2)
40.04	2.2516	44.9	(1,1,-2,2)
40.83	2.2102	50.0	(2,-2,0,1)
40.83	2.2102	100.0	(2,0,-2,1)
41.91	2.1554	33.8	(0,0,0,4)
44.87	2.0201	53.6	(2,0,-2,2)
46.58	1.9497	27.1	(1,0,-1,4)
46.72	1.9444	1.1	(2,-1,-1,3)
51.04	1.7894	18.0	(2,0,-2,3)
52.97	1.7285	2.6	(3,-2,-1,0)
52.97	1.7285	5.1	(3,-1,-2,0)
54.11	1.6948	2.4	(3,-1,-2,1)
57.08	1.6135	1.2	(1,0,-1,5)
57.44	1.6044	1.8	(3,-1,-2,2)
60.76	1.5244	4.5	(3,0,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.73608

eV/atom

Energy/atom

-44.42069

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.4207

eV/atom

Volume/atom

17.35

Å³

c/a Ratio

1.6326

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

1.9468

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4952

smaller = more stable mixing

VEC

9.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.119

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.560

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.667

Related Tasks

Related computation task IDs (1)

aaahfmac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294826

Reference Citation

The crystal structure and related material properties of NaEr3Ir8 were obtained from the Materials Project database (MP-ID: mp-3294826, 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_NaEr3Ir8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28079098
_cell_length_b   5.28079111
_cell_length_c   8.62161451
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaEr3Ir8
_chemical_formula_sum   'Na1 Er3 Ir8'
_cell_volume   208.21747472
_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  0.33333300  0.66666700  0.43796950  1.0
  Er  Er1  1  0.33333300  0.66666700  0.08538703  1.0
  Er  Er2  1  0.66666700  0.33333300  0.55576778  1.0
  Er  Er3  1  0.66666700  0.33333300  0.93031906  1.0
  Ir  Ir4  1  0.00000000  0.00000000  0.99810150  1.0
  Ir  Ir5  1  0.00000000  0.00000000  0.49781356  1.0
  Ir  Ir6  1  0.83058989  0.66118177  0.24822270  1.0
  Ir  Ir7  1  0.17086921  0.82913079  0.74999249  1.0
  Ir  Ir8  1  0.65826158  0.82913079  0.74999249  1.0
  Ir  Ir9  1  0.33881823  0.16941011  0.24822270  1.0
  Ir  Ir10  1  0.83058989  0.16941011  0.24822270  1.0
  Ir  Ir11  1  0.17086921  0.34173842  0.74999249  1.0

Get direct link