Hf2Zr2(B5Ir4)3

High-Entropy Materials HEA

MP-ID: mp-3293560 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf2Zr2(B5Ir4)3

MP-ID

mp-3293560

Elements

Sites

Density

14.3393

g/cm³

Volume

348.36

Å³

Cell a

3.5214

Cell b

7.5566

Cell c

13.0914

α Angle

89.97

β Angle

90.00

γ Angle

90.01

Space Group

Point Group

Crystal System

Monoclinic

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
13.53	6.5459	8.2	(0,1,1)
13.53	6.5457	8.2	(0,0,2)
13.53	6.5433	8.2	(0,1,-1)
23.54	3.7797	17.8	(0,1,3)
23.55	3.7783	17.3	(0,2,0)
23.55	3.7782	17.6	(0,1,-3)
25.29	3.5214	2.5	(1,0,0)
27.25	3.2730	56.5	(0,2,2)
27.25	3.2728	57.1	(0,0,4)
27.26	3.2716	57.4	(0,2,-2)
34.82	2.5766	77.9	(1,-1,-3)
34.82	2.5763	77.4	(1,1,3)
34.82	2.5763	77.9	(1,-2,0)
34.83	2.5761	77.7	(1,-1,3)
34.83	2.5759	77.8	(1,1,-3)
34.83	2.5758	78.2	(1,2,0)
36.31	2.4744	14.1	(0,2,4)
36.31	2.4743	34.6	(0,1,5)
36.32	2.4737	34.4	(0,3,1)
36.32	2.4736	14.0	(0,1,-5)
36.32	2.4733	14.1	(0,3,-1)
36.32	2.4732	34.4	(0,2,-4)
37.51	2.3976	85.1	(1,-2,-2)
37.52	2.3974	85.2	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.59856

eV/atom

Energy/atom

-28.80211

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8021

eV/atom

Volume/atom

11.24

Å³

c/a Ratio

3.7177

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.484

Element Family

Metalloid-Nonmetal

Solute Fraction

0.516

Interstitial Fraction

0.484

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0723

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9151

J/mol·K

Ω Parameter

0.6068

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.066%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2771

smaller = more stable mixing

VEC

5.452

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.669

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7735

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293560

Reference Citation

The crystal structure and related material properties of Hf2Zr2(B5Ir4)3 were obtained from the Materials Project database (MP-ID: mp-3293560, 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_Hf2Zr2(B5Ir4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52139421
_cell_length_b   7.55662842
_cell_length_c   13.09137412
_cell_angle_alpha   89.97331084
_cell_angle_beta   90.00201610
_cell_angle_gamma   90.00967337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Zr2(B5Ir4)3
_chemical_formula_sum   'Hf2 Zr2 B15 Ir12'
_cell_volume   348.35968876
_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
  Hf  Hf0  1  0.25787987  0.49840094  0.83156324  1.0
  Hf  Hf1  1  0.25827737  0.00169067  0.33504263  1.0
  Zr  Zr2  1  0.75798564  0.00043005  0.66386562  1.0
  Zr  Zr3  1  0.75800491  0.49904972  0.16959425  1.0
  B  B4  1  0.50750660  0.99974233  0.99973897  1.0
  B  B5  1  0.26230455  0.50024480  0.49983487  1.0
  B  B6  1  0.00777966  0.99974457  0.99964527  1.0
  B  B7  1  0.75844685  0.32821340  0.72146494  1.0
  B  B8  1  0.75784984  0.82668797  0.22491122  1.0
  B  B9  1  0.75773431  0.75151019  0.79972961  1.0
  B  B10  1  0.75866437  0.25153650  0.30485103  1.0
  B  B11  1  0.75778535  0.42368973  0.97431213  1.0
  B  B12  1  0.75931228  0.91771228  0.47487907  1.0
  B  B13  1  0.25766402  0.17501315  0.77452337  1.0
  B  B14  1  0.25796005  0.67493863  0.27680327  1.0
  B  B15  1  0.25784218  0.74932686  0.69842083  1.0
  B  B16  1  0.25744167  0.24935997  0.20068789  1.0
  B  B17  1  0.25702211  0.07755013  0.52472984  1.0
  B  B18  1  0.25757894  0.57514394  0.02481486  1.0
  Ir  Ir19  1  0.75783093  0.59235079  0.66801816  1.0
  Ir  Ir20  1  0.75750700  0.09003550  0.16580269  1.0
  Ir  Ir21  1  0.75756464  0.70625342  0.96108254  1.0
  Ir  Ir22  1  0.75718999  0.20166137  0.46318807  1.0
  Ir  Ir23  1  0.75766224  0.20327008  0.87239910  1.0
  Ir  Ir24  1  0.75807829  0.70541646  0.36962206  1.0
  Ir  Ir25  1  0.25764543  0.91144823  0.83637118  1.0
  Ir  Ir26  1  0.25865872  0.41150889  0.33906115  1.0
  Ir  Ir27  1  0.25903710  0.78497700  0.53621680  1.0
  Ir  Ir28  1  0.25772834  0.29121027  0.03770138  1.0
  Ir  Ir29  1  0.25840891  0.30305461  0.62494968  1.0
  Ir  Ir30  1  0.25764884  0.79882656  0.12617632  1.0

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