Zr4Zn(B7Ir6)2

High-Entropy Materials HEA

MP-ID: mp-3292794 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zr4Zn(B7Ir6)2

MP-ID

mp-3292794

Elements

Sites

Density

13.3341

g/cm³

Volume

359.69

Å³

Cell a

3.4726

Cell b

7.7395

Cell c

13.3831

α Angle

89.98

β Angle

90.00

γ Angle

90.07

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.21	6.7008	3.1	(0,1,1)
13.22	6.6988	3.0	(0,1,-1)
13.23	6.6916	3.3	(0,0,2)
22.98	3.8698	31.3	(0,2,0)
23.01	3.8655	32.9	(0,1,3)
23.01	3.8644	31.4	(0,1,-3)
26.61	3.3504	38.2	(0,2,2)
26.61	3.3494	40.5	(0,2,-2)
26.64	3.3458	39.5	(0,0,4)
28.95	3.0846	3.5	(1,-1,-1)
28.97	3.0822	3.6	(1,0,2)
28.97	3.0816	4.0	(1,1,-1)
29.08	3.0707	4.5	(0,1,-4)
30.58	2.9237	3.6	(0,2,3)
31.25	2.8625	1.1	(1,1,2)
31.25	2.8623	1.4	(1,1,-2)
33.48	2.6766	4.2	(0,0,5)
34.69	2.5862	100.0	(1,-2,0)
34.71	2.5842	80.8	(1,-1,-3)
34.72	2.5837	80.6	(1,-1,3)
34.73	2.5829	81.9	(1,2,0)
34.74	2.5824	94.4	(1,1,3)
34.74	2.5822	96.0	(1,1,-3)
35.43	2.5334	27.7	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.62688

eV/atom

Energy/atom

-27.43563

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4356

eV/atom

Volume/atom

11.60

Å³

c/a Ratio

3.8539

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.452

Element Family

Metalloid-Nonmetal

Solute Fraction

0.548

Interstitial Fraction

0.452

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1014

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1569

J/mol·K

Ω Parameter

0.5242

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.616%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2794

smaller = more stable mixing

VEC

5.742

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7945

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292794

Reference Citation

The crystal structure and related material properties of Zr4Zn(B7Ir6)2 were obtained from the Materials Project database (MP-ID: mp-3292794, 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_Zr4Zn(B7Ir6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47258851
_cell_length_b   7.73950483
_cell_length_c   13.38309726
_cell_angle_alpha   89.98036239
_cell_angle_beta   90.00331824
_cell_angle_gamma   90.07349287
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Zn(B7Ir6)2
_chemical_formula_sum   'Zr4 Zn1 B14 Ir12'
_cell_volume   359.68535142
_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
  Zr  Zr0  1  0.25057638  0.49791821  0.83467145  1.0
  Zr  Zr1  1  0.25265272  0.00165115  0.33237213  1.0
  Zr  Zr2  1  0.74734728  0.99834885  0.66762787  1.0
  Zr  Zr3  1  0.74942362  0.50208179  0.16532855  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.50000000  1.0
  B  B5  1  0.50000000  0.00000000  0.00000000  1.0
  B  B6  1  0.00000000  0.00000000  0.00000000  1.0
  B  B7  1  0.75246338  0.32582168  0.72664930  1.0
  B  B8  1  0.75160249  0.82899143  0.22023165  1.0
  B  B9  1  0.75268459  0.75384563  0.80403840  1.0
  B  B10  1  0.75538514  0.24922227  0.29980861  1.0
  B  B11  1  0.75023923  0.42371538  0.97462547  1.0
  B  B12  1  0.75694099  0.91775021  0.47456540  1.0
  B  B13  1  0.24839751  0.17100857  0.77976835  1.0
  B  B14  1  0.24753662  0.67417832  0.27335070  1.0
  B  B15  1  0.24461486  0.75077773  0.70019139  1.0
  B  B16  1  0.24731541  0.24615437  0.19596160  1.0
  B  B17  1  0.24305901  0.08224979  0.52543460  1.0
  B  B18  1  0.24976077  0.57628462  0.02537453  1.0
  Ir  Ir19  1  0.74500064  0.59324232  0.67684035  1.0
  Ir  Ir20  1  0.74823152  0.08872191  0.16100444  1.0
  Ir  Ir21  1  0.75033323  0.70438353  0.96257241  1.0
  Ir  Ir22  1  0.74551664  0.19523588  0.45919274  1.0
  Ir  Ir23  1  0.74972121  0.20194851  0.87587618  1.0
  Ir  Ir24  1  0.74855754  0.71286259  0.36362899  1.0
  Ir  Ir25  1  0.25176848  0.91127809  0.83899556  1.0
  Ir  Ir26  1  0.25499936  0.40675768  0.32315965  1.0
  Ir  Ir27  1  0.25448336  0.80476412  0.54080726  1.0
  Ir  Ir28  1  0.24966677  0.29561647  0.03742759  1.0
  Ir  Ir29  1  0.25144246  0.28713741  0.63637101  1.0
  Ir  Ir30  1  0.25027879  0.79805149  0.12412382  1.0

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