Zr4B14AsIr12
High-Entropy Materials HEAMP-ID: mp-3292800 · Space group: P-1 (#2)
Basic Information
Formula
Zr4B14AsIr12
MP-ID
mp-3292800
Elements
4
Sites
31
Density
13.3470
g/cm³
Volume
360.52
ų
Cell a
3.4963
Å
Cell b
7.7173
Å
Cell c
13.3617
Å
α Angle
89.98
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.25 | 6.6836 | 4.1 | (0,1,1) |
| 13.25 | 6.6818 | 4.0 | (0,1,-1) |
| 13.25 | 6.6808 | 4.0 | (0,0,2) |
| 23.05 | 3.8586 | 31.8 | (0,2,0) |
| 23.05 | 3.8581 | 32.7 | (0,1,3) |
| 23.06 | 3.8570 | 32.0 | (0,1,-3) |
| 25.48 | 3.4963 | 2.2 | (1,0,0) |
| 26.35 | 3.3825 | 1.1 | (1,0,-1) |
| 26.35 | 3.3823 | 1.5 | (1,0,1) |
| 26.68 | 3.3418 | 39.8 | (0,2,2) |
| 26.68 | 3.3409 | 41.2 | (0,2,-2) |
| 26.69 | 3.3404 | 40.3 | (0,0,4) |
| 28.82 | 3.0980 | 4.1 | (1,1,-1) |
| 28.82 | 3.0980 | 4.1 | (1,-1,-1) |
| 28.82 | 3.0976 | 4.1 | (1,0,2) |
| 29.13 | 3.0652 | 3.2 | (0,1,-4) |
| 30.65 | 2.9168 | 2.5 | (0,2,3) |
| 31.11 | 2.8748 | 1.0 | (1,1,-2) |
| 33.53 | 2.6723 | 2.4 | (0,0,5) |
| 34.62 | 2.5910 | 86.5 | (1,2,0) |
| 34.62 | 2.5908 | 100.0 | (1,-2,0) |
| 34.62 | 2.5908 | 85.1 | (1,-1,-3) |
| 34.62 | 2.5907 | 98.6 | (1,1,3) |
| 34.63 | 2.5906 | 98.5 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.61210
eV/atom
Energy/atom
-27.60784
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.6078
eV/atom
Volume/atom
11.63
ų
c/a Ratio
3.8217
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
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
0.5476
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.606%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2738
smaller = more stable mixing
VEC
5.452
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.651
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7945
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292800
Reference Citation
The crystal structure and related material properties of Zr4B14AsIr12 were obtained from the Materials Project database (MP-ID: mp-3292800, 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_Zr4B14AsIr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49626199
_cell_length_b 7.71728136
_cell_length_c 13.36167094
_cell_angle_alpha 89.98242250
_cell_angle_beta 90.00497240
_cell_angle_gamma 89.99518484
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4B14AsIr12
_chemical_formula_sum 'Zr4 B14 As1 Ir12'
_cell_volume 360.51974233
_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 0.25143656 0.49835744 0.83484043 1.0
Zr Zr1 1 0.25274128 0.00143758 0.33189565 1.0
Zr Zr2 1 0.74725872 0.99856242 0.66810435 1.0
Zr Zr3 1 0.74856344 0.50164256 0.16515957 1.0
B B4 1 0.50000000 0.00000000 0.00000000 1.0
B B5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.76044877 0.32540965 0.72753156 1.0
B B7 1 0.75390294 0.82929601 0.22000152 1.0
B B8 1 0.75365348 0.75324671 0.80486370 1.0
B B9 1 0.76022282 0.24812444 0.29864884 1.0
B B10 1 0.75027085 0.42293195 0.97503909 1.0
B B11 1 0.76383341 0.92033166 0.47387827 1.0
B B12 1 0.24609706 0.17070399 0.77999848 1.0
B B13 1 0.23955123 0.67459035 0.27246844 1.0
B B14 1 0.23977718 0.75187556 0.70135116 1.0
B B15 1 0.24634652 0.24675329 0.19513630 1.0
B B16 1 0.23616659 0.07966834 0.52612173 1.0
B B17 1 0.24972915 0.57706805 0.02496091 1.0
As As18 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir19 1 0.74127512 0.59199857 0.67461732 1.0
Ir Ir20 1 0.74838951 0.09011012 0.16305957 1.0
Ir Ir21 1 0.75038073 0.70424340 0.96311298 1.0
Ir Ir22 1 0.73947157 0.19724383 0.45908387 1.0
Ir Ir23 1 0.74823989 0.20228493 0.87412411 1.0
Ir Ir24 1 0.74113827 0.71221954 0.36560513 1.0
Ir Ir25 1 0.25161049 0.90988988 0.83694043 1.0
Ir Ir26 1 0.25872488 0.40800143 0.32538268 1.0
Ir Ir27 1 0.26052843 0.80275617 0.54091613 1.0
Ir Ir28 1 0.24961927 0.29575660 0.03688702 1.0
Ir Ir29 1 0.25886173 0.28778046 0.63439487 1.0
Ir Ir30 1 0.25176011 0.79771507 0.12587589 1.0
