NdB2Ir3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025068 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

NdB2Ir3

MP-ID

mp-1025068

Elements

Sites

Density

14.9994

g/cm³

Volume

82.20

Å³

Cell a

2.9674

Cell b

5.6557

Cell c

5.6557

α Angle

120.00

β Angle

90.02

γ Angle

90.02

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
18.11	4.8980	3.3	(0,0,0,1)
18.11	4.8979	1.6	(0,1,-1,-1)
30.12	2.9674	27.8	(1,0,-1,0)
35.36	2.5386	23.7	(1,0,-1,-1)
35.37	2.5380	23.6	(1,1,-2,-1)
35.38	2.5373	23.6	(1,0,-1,1)
36.70	2.4490	100.0	(0,0,0,2)
36.70	2.4490	50.0	(0,2,-2,-2)
44.23	2.0478	7.3	(1,-1,0,-1)
44.24	2.0475	14.5	(1,1,-2,-2)
44.25	2.0468	14.5	(1,2,-3,-1)
44.26	2.0465	7.3	(1,1,-2,1)
48.16	1.8893	17.5	(1,0,-1,-2)
48.18	1.8888	17.5	(1,2,-3,-2)
48.19	1.8883	17.5	(1,2,-3,0)
58.77	1.5711	5.6	(1,-1,0,-2)
58.78	1.5710	5.6	(1,1,-2,-3)
58.78	1.5708	5.6	(1,2,-3,-3)
58.80	1.5705	5.6	(1,3,-4,-2)
58.80	1.5704	5.6	(1,-1,0,3)
58.81	1.5702	5.6	(1,2,-3,1)
62.61	1.4837	11.4	(2,0,-2,0)
65.20	1.4308	4.6	(1,0,-1,-3)
65.22	1.4304	4.6	(1,3,-4,-3)

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Energy Properties

Formation Energy/atom

-0.71800

eV/atom

Energy/atom

-34.24946

eV/atom

Energy above Hull

0.0131

eV/atom

Uncorrected Energy

-34.2495

eV/atom

Volume/atom

13.70

Å³

c/a Ratio

1.9059

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.6553

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3780

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.394

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadmlhf aaadszmw aaaemibq aaaeutwr aaafjjwb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025068

Reference Citation

The crystal structure and related material properties of NdB2Ir3 were obtained from the Materials Project database (MP-ID: mp-1025068, 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_NdB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96739423
_cell_length_b   5.65566671
_cell_length_c   5.65566671
_cell_angle_alpha   119.99846958
_cell_angle_beta   90.01877299
_cell_angle_gamma   90.01877299
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdB2Ir3
_chemical_formula_sum   'Nd1 B2 Ir3'
_cell_volume   82.20156772
_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
  Nd  Nd0  1  0.50000000  0.50000000  0.50000000  1.0
  B  B1  1  0.50000000  0.83327879  0.16672121  1.0
  B  B2  1  0.50000000  0.16672121  0.83327879  1.0
  Ir  Ir3  1  0.00000000  0.50000000  -0.00000000  1.0
  Ir  Ir4  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir5  1  0.00000000  0.00000000  -0.00000000  1.0

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