Zr4Al18Ir5Os

高熵材料 HEA

MP-ID: mp-3295327 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zr4Al18Ir5Os

MP-ID

mp-3295327

Elements

Sites

Density

7.5328

g/cm³

Volume

441.30

Å³

Cell a

7.4289

Cell b

7.4289

Cell c

9.2042

α Angle

89.95

β Angle

89.95

γ Angle

119.69

Space Group

C2/m

Point Group

2/m

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
13.72	6.4538	3.0	(1,0,-1,0)
13.79	6.4235	4.2	(1,-1,0,0)
16.77	5.2881	1.4	(0,1,-1,1)
16.77	5.2881	1.4	(1,0,-1,1)
16.79	5.2804	2.9	(1,0,-1,-1)
19.29	4.6021	70.3	(0,0,0,2)
23.84	3.7320	49.3	(1,1,-2,0)
23.96	3.7144	97.3	(2,-1,-1,0)
25.74	3.4607	2.6	(1,1,-2,1)
25.78	3.4564	2.7	(1,1,-2,-1)
25.86	3.4456	5.9	(2,-1,-1,1)
25.87	3.4435	2.8	(1,-2,1,1)
25.87	3.4435	2.8	(2,-1,-1,-1)
27.78	3.2117	1.5	(2,-2,0,0)
29.31	3.0467	2.3	(2,0,-2,1)
29.34	3.0437	2.1	(2,0,-2,-1)
30.82	2.9012	45.2	(1,1,-2,2)
30.87	2.8962	44.8	(1,1,-2,-2)
30.92	2.8917	88.2	(2,-1,-1,2)
30.95	2.8892	88.9	(2,-1,-1,-2)
33.90	2.6440	1.5	(2,0,-2,2)
33.95	2.6402	1.4	(2,0,-2,-2)
34.04	2.6338	9.0	(2,-2,0,2)
36.80	2.4426	3.0	(2,1,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.88347

eV/atom

Energy/atom

-19.70344

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7034

eV/atom

Volume/atom

15.76

Å³

c/a Ratio

1.2390

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

0.4001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.988%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2799

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295327

Reference Citation

The crystal structure and related material properties of Zr4Al18Ir5Os were obtained from the Materials Project database (MP-ID: mp-3295327, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr4Al18Ir5Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42893990
_cell_length_b   7.42894026
_cell_length_c   9.20419554
_cell_angle_alpha   89.94888612
_cell_angle_beta   89.94888612
_cell_angle_gamma   119.68713827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Al18Ir5Os
_chemical_formula_sum   'Zr4 Al18 Ir5 Os1'
_cell_volume   441.29604763
_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  0.99286371  0.67272817  0.24978154  1.0
  Zr  Zr1  1  0.00713629  0.32727183  0.75021846  1.0
  Zr  Zr2  1  0.67272817  0.99286371  0.24978154  1.0
  Zr  Zr3  1  0.32727183  0.00713629  0.75021846  1.0
  Al  Al4  1  0.12479760  0.12479760  0.24936071  1.0
  Al  Al5  1  0.87520240  0.87520240  0.75063929  1.0
  Al  Al6  1  0.99869973  0.33341385  0.07542475  1.0
  Al  Al7  1  0.00130027  0.66658615  0.92457525  1.0
  Al  Al8  1  0.00122943  0.66451242  0.57663020  1.0
  Al  Al9  1  0.33548758  0.99877057  0.42336980  1.0
  Al  Al10  1  0.99877057  0.33548758  0.42336980  1.0
  Al  Al11  1  0.66451242  0.00122943  0.57663020  1.0
  Al  Al12  1  0.66658615  0.00130027  0.92457525  1.0
  Al  Al13  1  0.33341385  0.99869973  0.07542475  1.0
  Al  Al14  1  0.33248181  0.33248181  0.55607743  1.0
  Al  Al15  1  0.66751819  0.66751819  0.44392257  1.0
  Al  Al16  1  0.66866593  0.66866593  0.05512859  1.0
  Al  Al17  1  0.33133407  0.33133407  0.94487141  1.0
  Al  Al18  1  0.33980499  0.55354067  0.24993920  1.0
  Al  Al19  1  0.66019501  0.44645933  0.75006080  1.0
  Al  Al20  1  0.55354067  0.33980499  0.24993920  1.0
  Al  Al21  1  0.44645933  0.66019501  0.75006080  1.0
  Ir  Ir22  1  0.67278831  0.32721169  0.00000000  1.0
  Ir  Ir23  1  0.32721169  0.67278831  0.00000000  1.0
  Ir  Ir24  1  0.32726727  0.67273273  0.50000000  1.0
  Ir  Ir25  1  0.67273273  0.32726727  0.50000000  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os27  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link