Be2NiIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865229 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Be2NiIr

MP-ID

mp-865229

Elements

Sites

Density

11.3574

g/cm³

Volume

39.32

Å³

Cell a

3.8169

Cell b

3.8169

Cell c

3.8169

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 23)

2θ	d (Å)	I	hkl
28.64	3.1165	37.5	(1,0,0)
28.64	3.1165	12.5	(1,1,1)
33.19	2.6990	100.0	(1,1,0)
47.65	1.9085	43.9	(1,0,-1)
47.65	1.9085	29.3	(2,1,1)
47.65	1.9085	14.6	(1,1,2)
56.55	1.6275	2.0	(1,1,-1)
56.55	1.6275	4.1	(1,-1,1)
56.55	1.6275	12.2	(2,1,0)
56.55	1.6275	6.1	(2,2,1)
59.30	1.5583	18.9	(2,0,0)
59.31	1.5582	6.3	(2,2,2)
69.68	1.3495	14.0	(2,2,0)
77.00	1.2384	5.2	(2,0,-1)
77.00	1.2384	1.7	(3,1,1)
77.00	1.2384	2.6	(3,2,2)
79.39	1.2070	8.0	(2,1,-1)
79.39	1.2070	8.0	(2,-1,1)
79.39	1.2070	5.4	(3,2,1)
79.39	1.2070	10.7	(3,1,2)
88.80	1.1019	7.6	(2,-1,-1)
88.80	1.1019	15.2	(3,1,0)
88.80	1.1018	7.6	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.58214

eV/atom

Energy/atom

-6.10649

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8571

eV/atom

Volume/atom

9.83

Å³

c/a Ratio

1.0000

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

K_VRH

231.437

GPa

G_VRH

114.747

GPa

Young's Modulus E

295.418

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.017

Vickers Hardness Est.

11.109

GPa

Ductility

Brittle

Anisotropy

0.002

Lame λ

154.939

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2633

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0020

Homogeneous Poisson ν

0.2870

Debye Temperature

492.5

Sound Velocity

3,544.7

m/s

Homogeneity

0.2870

Related Tasks

Related computation task IDs (5)

aaachwsn aaadttkj aaaembrd aaaetsxo aaafcmvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865229

Reference Citation

The crystal structure and related material properties of Be2NiIr were obtained from the Materials Project database (MP-ID: mp-865229, 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_Be2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81689040
_cell_length_b   3.81689041
_cell_length_c   3.81689030
_cell_angle_alpha   60.00047911
_cell_angle_beta   60.00047972
_cell_angle_gamma   60.00047641
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NiIr
_chemical_formula_sum   'Be2 Ni1 Ir1'
_cell_volume   39.32047649
_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
  Be  Be0  1  0.49999918  0.49999917  0.49999917  1.0
  Be  Be1  1  -0.00000010  -0.00000010  -0.00000011  1.0
  Ni  Ni2  1  0.75000076  0.75000078  0.75000078  1.0
  Ir  Ir3  1  0.25000016  0.25000016  0.25000016  1.0

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