Zr4Al(B7Ir6)2

高熵材料 HEA

MP-ID: mp-3293474 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zr4Al(B7Ir6)2

MP-ID

mp-3293474

Elements

Sites

Density

13.1666

g/cm³

Volume

359.41

Å³

Cell a

3.4616

Cell b

7.7451

Cell c

13.4055

α Angle

90.00

β Angle

90.01

γ Angle

90.04

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
6.59	13.4055	3.1	(0,0,1)
13.20	6.7065	1.1	(0,1,-1)
13.20	6.7061	1.1	(0,1,1)
13.21	6.7028	1.1	(0,0,2)
22.97	3.8726	40.3	(0,2,0)
22.98	3.8706	40.5	(0,1,-3)
22.98	3.8704	42.3	(0,1,3)
26.58	3.3532	50.9	(0,2,-2)
26.58	3.3531	48.6	(0,2,2)
26.60	3.3514	50.2	(0,0,4)
29.02	3.0769	2.5	(1,-1,-1)
29.02	3.0768	1.2	(1,-1,1)
29.03	3.0758	2.0	(0,1,-4)
29.03	3.0758	1.3	(1,0,-2)
29.03	3.0756	2.5	(1,0,2)
29.04	3.0753	2.7	(1,1,-1)
29.04	3.0751	1.3	(1,1,1)
30.55	2.9264	1.4	(0,2,3)
33.42	2.6811	2.0	(0,0,5)
34.75	2.5818	99.5	(1,-2,0)
34.76	2.5808	92.5	(1,-1,-3)
34.76	2.5806	92.9	(1,-1,3)
34.77	2.5799	97.0	(1,1,-3)
34.77	2.5799	93.9	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.65447

eV/atom

Energy/atom

-27.39293

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3929

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

3.8726

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.452

Element Family

Metalloid-Nonmetal

Solute Fraction

0.548

Interstitial Fraction

0.452

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

0.5196

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2811

smaller = more stable mixing

VEC

5.452

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.746

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7945

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293474

Reference Citation

The crystal structure and related material properties of Zr4Al(B7Ir6)2 were obtained from the Materials Project database (MP-ID: mp-3293474, 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_Zr4Al(B7Ir6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46164364
_cell_length_b   7.74513793
_cell_length_c   13.40549335
_cell_angle_alpha   90.00306145
_cell_angle_beta   90.00621563
_cell_angle_gamma   90.04274371
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Al(B7Ir6)2
_chemical_formula_sum   'Zr4 Al1 B14 Ir12'
_cell_volume   359.41333862
_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  0.25160936  0.49785860  0.83471929  1.0
  Zr  Zr1  1  0.25337822  0.00205856  0.33209027  1.0
  Zr  Zr2  1  0.74662178  0.99794144  0.66790973  1.0
  Zr  Zr3  1  0.74839064  0.50214140  0.16528071  1.0
  Al  Al4  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  0.75502025  0.32527272  0.72652022  1.0
  B  B8  1  0.75196781  0.82904747  0.22040871  1.0
  B  B9  1  0.75202343  0.75309729  0.80405193  1.0
  B  B10  1  0.75642100  0.24971199  0.29958453  1.0
  B  B11  1  0.75064459  0.42362939  0.97486942  1.0
  B  B12  1  0.75749728  0.91843017  0.47487497  1.0
  B  B13  1  0.24803219  0.17095253  0.77959129  1.0
  B  B14  1  0.24497975  0.67472728  0.27347978  1.0
  B  B15  1  0.24357900  0.75028801  0.70041547  1.0
  B  B16  1  0.24797657  0.24690271  0.19594807  1.0
  B  B17  1  0.24250272  0.08156983  0.52512503  1.0
  B  B18  1  0.24935541  0.57637061  0.02513058  1.0
  Ir  Ir19  1  0.74421429  0.59196942  0.67461619  1.0
  Ir  Ir20  1  0.74888045  0.08916071  0.16262238  1.0
  Ir  Ir21  1  0.75005380  0.70379255  0.96218638  1.0
  Ir  Ir22  1  0.74457937  0.19775597  0.45946178  1.0
  Ir  Ir23  1  0.74936221  0.20259301  0.87478779  1.0
  Ir  Ir24  1  0.74568966  0.71182463  0.36531803  1.0
  Ir  Ir25  1  0.25111955  0.91083929  0.83737762  1.0
  Ir  Ir26  1  0.25578571  0.40803058  0.32538381  1.0
  Ir  Ir27  1  0.25542063  0.80224403  0.54053822  1.0
  Ir  Ir28  1  0.24994620  0.29620745  0.03781362  1.0
  Ir  Ir29  1  0.25431034  0.28817537  0.63468197  1.0
  Ir  Ir30  1  0.25063779  0.79740699  0.12521221  1.0

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