NaErB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3249916 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

NaErB4Ir5

MP-ID

mp-3249916

Elements

Sites

Density

13.3005

g/cm³

Volume

149.14

Å³

Cell a

7.4284

Cell b

6.2674

Cell c

5.5550

α Angle

77.60

β Angle

55.49

γ Angle

46.92

Space Group

Fmm2

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
15.71	5.6393	16.4	(1,1,0)
18.35	4.8352	36.5	(1,0,1)
20.25	4.3861	11.2	(1,0,0)
24.25	3.6707	7.0	(2,1,1)
24.25	3.6707	7.0	(0,1,-1)
30.29	2.9505	31.5	(1,1,-1)
31.73	2.8197	33.2	(2,2,0)
32.75	2.7348	6.8	(0,1,1)
33.22	2.6965	1.2	(2,1,2)
33.22	2.6965	1.2	(2,0,1)
36.52	2.4607	2.4	(1,0,-1)
36.52	2.4607	2.4	(1,2,1)
36.90	2.4358	46.4	(3,2,1)
37.19	2.4176	51.2	(2,0,2)
37.79	2.3804	100.0	(1,1,2)
40.38	2.2337	18.1	(3,2,2)
40.60	2.2220	3.3	(3,1,2)
41.16	2.1931	4.8	(2,0,0)
41.16	2.1931	1.6	(0,2,0)
44.44	2.0385	9.8	(3,2,0)
46.25	1.9631	27.4	(2,1,-1)
48.42	1.8798	1.6	(3,3,0)
49.67	1.8353	22.4	(4,2,2)
50.15	1.8189	31.8	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.63513

eV/atom

Energy/atom

-30.51438

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5144

eV/atom

Volume/atom

13.56

Å³

c/a Ratio

0.7478

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

1.1480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4143

smaller = more stable mixing

VEC

6.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.331

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249916

Reference Citation

The crystal structure and related material properties of NaErB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3249916, 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

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Raw CIF Data

# generated using pymatgen
data_NaErB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42839464
_cell_length_b   6.26743618
_cell_length_c   5.55503924
_cell_angle_alpha   77.59511909
_cell_angle_beta   55.48887225
_cell_angle_gamma   46.91599903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaErB4Ir5
_chemical_formula_sum   'Na1 Er1 B4 Ir5'
_cell_volume   149.14052832
_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  0.64790481  0.64790381  0.35209519  1.0
  Er  Er1  1  0.37124994  0.37124894  0.62875006  1.0
  B  B2  1  0.28603755  0.97600881  0.02399019  1.0
  B  B3  1  0.01921518  0.70772539  0.29227261  1.0
  B  B4  1  0.97600981  0.28603555  0.71396245  1.0
  B  B5  1  0.70772739  0.01921418  0.98078482  1.0
  Ir  Ir6  1  0.99637929  0.99637929  0.00362071  1.0
  Ir  Ir7  1  0.49990507  0.49990607  0.00009393  1.0
  Ir  Ir8  1  0.24783444  0.24783544  0.25216556  1.0
  Ir  Ir9  1  0.99990607  0.99990607  0.50009493  1.0
  Ir  Ir10  1  0.74783544  0.74783444  0.75216556  1.0

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