NdB2IrOs

High-Entropy Materials HEA

MP-ID: mp-3252707 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NdB2IrOs

MP-ID

mp-3252707

Elements

Sites

Density

12.0315

g/cm³

Volume

151.35

Å³

Cell a

6.9265

Cell b

6.0625

Cell c

5.6018

α Angle

72.74

β Angle

56.70

γ Angle

50.56

Space Group

F222

Point Group

222

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
19.02	4.6670	10.3	(0,1,0)
19.02	4.6669	10.3	(1,0,0)
19.02	4.6669	10.3	(1,1,1)
19.02	4.6668	10.3	(0,0,1)
25.89	3.4415	6.3	(0,1,-1)
25.89	3.4415	6.3	(2,1,1)
31.10	2.8761	49.4	(1,2,0)
31.10	2.8761	49.3	(2,2,1)
31.10	2.8761	49.3	(2,1,0)
31.10	2.8761	49.3	(1,1,-1)
33.12	2.7046	5.8	(1,2,1)
33.12	2.7046	5.8	(1,0,-1)
33.51	2.6746	1.6	(1,-1,1)
33.51	2.6745	1.6	(2,0,1)
33.51	2.6745	1.6	(2,1,2)
33.51	2.6745	1.6	(1,0,2)
34.28	2.6157	100.0	(1,-1,0)
34.28	2.6156	100.0	(1,1,2)
34.74	2.5824	15.5	(2,2,0)
39.03	2.3077	72.6	(2,0,2)
41.87	2.1578	24.3	(0,2,-1)
41.87	2.1578	24.3	(3,1,1)
41.87	2.1578	24.3	(3,2,2)
41.87	2.1577	24.3	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.72133

eV/atom

Energy/atom

-30.61239

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6124

eV/atom

Volume/atom

15.14

Å³

c/a Ratio

0.8087

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.9657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3985

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.617

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252707

Reference Citation

The crystal structure and related material properties of NdB2IrOs were obtained from the Materials Project database (MP-ID: mp-3252707, 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_NdB2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92648908
_cell_length_b   6.06247481
_cell_length_c   5.60174815
_cell_angle_alpha   72.73657749
_cell_angle_beta   56.70093249
_cell_angle_gamma   50.56337227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdB2IrOs
_chemical_formula_sum   'Nd2 B4 Ir2 Os2'
_cell_volume   151.35144931
_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
  Nd  Nd0  1  0.50000289  0.49999175  0.50000220  1.0
  Nd  Nd1  1  0.74999885  0.74999682  0.74999939  1.0
  B  B2  1  0.17481187  0.82518398  0.17482668  1.0
  B  B3  1  0.06357459  0.43642134  0.06359346  1.0
  B  B4  1  0.82518192  0.17482115  0.82517948  1.0
  B  B5  1  0.43642553  0.06357682  0.43640982  1.0
  Ir  Ir6  1  0.38366403  0.38370494  0.11632707  1.0
  Ir  Ir7  1  0.11635042  0.11628834  0.38367210  1.0
  Os  Os8  1  0.86497645  0.86501075  0.13500110  1.0
  Os  Os9  1  0.13501345  0.13500412  0.86498869  1.0

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