Ac2Ga3PIr6

High-Entropy Materials HEA

MP-ID: mp-3248346 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ac2Ga3PIr6

MP-ID

mp-3248346

Elements

Sites

Density

14.3400

g/cm³

Volume

213.93

Å³

Cell a

6.8565

Cell b

6.8569

Cell c

6.8568

α Angle

130.54

β Angle

113.69

γ Angle

87.04

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
17.84	4.9722	1.1	(1,1,-1)
17.85	4.9694	1.4	(1,0,-1)
17.85	4.9692	1.4	(0,1,0)
23.73	3.7498	21.8	(1,-1,1)
29.84	2.9940	38.4	(0,2,-2)
29.85	2.9937	38.5	(2,0,0)
29.85	2.9934	34.9	(1,-2,1)
29.85	2.9933	34.8	(2,-1,0)
29.85	2.9932	34.9	(0,1,-2)
29.85	2.9930	34.9	(1,0,1)
31.16	2.8702	6.4	(2,1,-2)
31.16	2.8701	6.4	(1,2,-1)
31.18	2.8685	6.9	(1,-1,-1)
34.68	2.5869	1.0	(1,0,-2)
36.13	2.4861	99.1	(2,2,-2)
36.15	2.4847	100.0	(2,0,-2)
36.15	2.4846	99.9	(0,2,0)
37.08	2.4245	6.3	(1,-2,2)
37.08	2.4244	6.2	(2,-1,1)
39.31	2.2918	2.0	(2,-2,1)
39.32	2.2917	1.9	(1,-1,2)
39.54	2.2793	39.4	(0,3,-2)
39.54	2.2792	39.6	(1,2,-3)
39.54	2.2791	39.4	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.82352

eV/atom

Energy/atom

-42.05365

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.0537

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

4.0716

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.818%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4005

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.142

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248346

Reference Citation

The crystal structure and related material properties of Ac2Ga3PIr6 were obtained from the Materials Project database (MP-ID: mp-3248346, 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_Ac2Ga3PIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85648750
_cell_length_b   6.85686819
_cell_length_c   6.85674998
_cell_angle_alpha   130.53986603
_cell_angle_beta   113.69216438
_cell_angle_gamma   87.03640548
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2Ga3PIr6
_chemical_formula_sum   'Ac2 Ga3 P1 Ir6'
_cell_volume   213.92933998
_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
  Ac  Ac0  1  0.25142977  0.00131800  0.75049236  1.0
  Ac  Ac1  1  0.75146625  0.00129297  0.24993588  1.0
  Ga  Ga2  1  0.08543292  0.33542821  0.24991101  1.0
  Ga  Ga3  1  0.93563610  0.68592505  0.74995737  1.0
  Ga  Ga4  1  0.39188730  0.64207478  0.25029206  1.0
  P  P5  1  0.58042804  0.32990694  0.74953943  1.0
  Ir  Ir6  1  0.52490330  0.49774347  0.52579966  1.0
  Ir  Ir7  1  0.97191489  0.49941307  0.97419812  1.0
  Ir  Ir8  1  0.26935550  0.00389841  0.27076425  1.0
  Ir  Ir9  1  0.73414466  0.00388746  0.73364383  1.0
  Ir  Ir10  1  0.26998162  0.50001876  0.76624527  1.0
  Ir  Ir11  1  0.73341666  0.49909188  0.22922176  1.0

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