Pa4Zn4Ir3Os

High-Entropy Materials HEA

MP-ID: mp-3294816 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pa4Zn4Ir3Os

MP-ID

mp-3294816

Elements

Sites

Density

14.3293

g/cm³

Volume

226.28

Å³

Cell a

4.1040

Cell b

6.7659

Cell c

8.1492

α Angle

89.97

β Angle

90.00

γ Angle

90.00

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
17.03	5.2069	8.4	(0,1,1)
17.04	5.2042	7.2	(0,1,-1)
21.81	4.0746	22.2	(0,0,2)
24.28	3.6654	6.4	(1,0,1)
25.51	3.4913	15.8	(0,1,2)
25.53	3.4897	14.4	(0,1,-2)
27.68	3.2232	23.8	(1,1,1)
27.68	3.2226	23.7	(1,1,-1)
28.56	3.1250	3.3	(0,2,1)
28.57	3.1239	3.9	(0,2,-1)
33.70	2.6592	35.3	(1,1,2)
33.71	2.6585	35.2	(1,1,-2)
34.35	2.6104	65.9	(1,2,0)
34.45	2.6035	9.7	(0,2,2)
34.47	2.6021	9.5	(0,2,-2)
35.61	2.5213	32.9	(0,1,3)
35.62	2.5204	30.1	(0,1,-3)
36.13	2.4863	98.6	(1,2,1)
36.14	2.4857	100.0	(1,2,-1)
39.79	2.2652	59.8	(1,0,3)
41.07	2.1976	1.1	(1,2,-2)
41.54	2.1739	1.7	(0,3,1)
41.55	2.1733	1.4	(0,3,-1)
42.06	2.1483	33.0	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.66124

eV/atom

Energy/atom

-46.75539

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.7554

eV/atom

Volume/atom

18.86

Å³

c/a Ratio

1.9857

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pa · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

5.3500

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3009

smaller = more stable mixing

VEC

10.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.607

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294816

Reference Citation

The crystal structure and related material properties of Pa4Zn4Ir3Os were obtained from the Materials Project database (MP-ID: mp-3294816, 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_Pa4Zn4Ir3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10402708
_cell_length_b   6.76591659
_cell_length_c   8.14917355
_cell_angle_alpha   89.96994070
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa4Zn4Ir3Os
_chemical_formula_sum   'Pa4 Zn4 Ir3 Os1'
_cell_volume   226.28218522
_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
  Pa  Pa0  1  0.75000000  0.45273562  0.81579885  1.0
  Pa  Pa1  1  0.25000000  0.04852837  0.30970624  1.0
  Pa  Pa2  1  0.75000000  0.95417896  0.68657589  1.0
  Pa  Pa3  1  0.25000000  0.54243526  0.18674962  1.0
  Zn  Zn4  1  0.25000000  0.12670477  0.94292445  1.0
  Zn  Zn5  1  0.25000000  0.62642546  0.55592829  1.0
  Zn  Zn6  1  0.75000000  0.87296884  0.05517850  1.0
  Zn  Zn7  1  0.75000000  0.37518589  0.44514935  1.0
  Ir  Ir8  1  0.25000000  0.73362292  0.87210645  1.0
  Ir  Ir9  1  0.25000000  0.23375082  0.62718063  1.0
  Ir  Ir10  1  0.75000000  0.76782877  0.37316809  1.0
  Os  Os11  1  0.75000000  0.26563532  0.12953161  1.0

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