SrNdB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3251947 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

SrNdB4Ir5

MP-ID

mp-3251947

Elements

Sites

Density

12.9740

g/cm³

Volume

158.22

Å³

Cell a

7.5772

Cell b

6.3316

Cell c

5.7240

α Angle

77.70

β Angle

54.73

γ Angle

47.57

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
15.58	5.6894	7.2	(1,1,0)
17.72	5.0045	27.8	(1,0,1)
19.87	4.4682	3.0	(1,0,0)
23.68	3.7576	5.8	(0,1,-1)
29.89	2.9897	28.3	(2,1,0)
29.89	2.9897	9.4	(1,1,-1)
31.45	2.8447	27.4	(2,2,0)
32.22	2.7785	4.8	(0,1,1)
35.89	2.5022	53.8	(2,0,2)
35.97	2.4967	1.9	(1,2,1)
36.33	2.4731	22.9	(1,2,-1)
36.33	2.4731	22.9	(3,2,1)
37.01	2.4292	100.0	(1,-1,0)
39.34	2.2905	1.6	(1,-1,2)
39.46	2.2838	21.6	(0,2,-1)
40.37	2.2341	2.2	(2,0,0)
43.93	2.0609	1.5	(2,3,0)
43.93	2.0609	4.5	(3,3,1)
45.64	1.9877	27.0	(2,3,1)
47.97	1.8965	1.9	(3,3,0)
48.45	1.8788	19.5	(0,2,-2)
48.99	1.8594	2.1	(2,-1,1)
48.99	1.8594	2.1	(2,1,3)
49.33	1.8473	27.4	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.74148

eV/atom

Energy/atom

-31.26383

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2638

eV/atom

Volume/atom

14.38

Å³

c/a Ratio

0.7554

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

1.0699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4261

smaller = more stable mixing

VEC

5.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.885

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251947

Reference Citation

The crystal structure and related material properties of SrNdB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3251947, 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_SrNdB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57721243
_cell_length_b   6.33163269
_cell_length_c   5.72401972
_cell_angle_alpha   77.70132518
_cell_angle_beta   54.72980086
_cell_angle_gamma   47.56887756
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNdB4Ir5
_chemical_formula_sum   'Sr1 Nd1 B4 Ir5'
_cell_volume   158.21999095
_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
  Sr  Sr0  1  0.14385236  0.14385236  0.85614764  1.0
  Nd  Nd1  1  0.86151578  0.86151578  0.13848422  1.0
  B  B2  1  0.79030699  0.46783407  0.53216593  1.0
  B  B3  1  0.20794007  0.53173908  0.46826092  1.0
  B  B4  1  0.53173908  0.20794007  0.79205993  1.0
  B  B5  1  0.46783407  0.79030699  0.20969301  1.0
  Ir  Ir6  1  0.49676895  0.49676895  0.50323105  1.0
  Ir  Ir7  1  0.50016369  0.50016369  0.99983631  1.0
  Ir  Ir8  1  0.00016369  0.00016369  0.49983631  1.0
  Ir  Ir9  1  0.74985816  0.74985816  0.75014184  1.0
  Ir  Ir10  1  0.24985816  0.24985816  0.25014184  1.0

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