Ac(PIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296601 · Space group: P3_221 (#154)

Materials Project API

Basic Information

Formula

Ac(PIr)2

MP-ID

mp-3296601

Elements

Sites

Density

11.4489

g/cm³

Volume

293.00

Å³

Cell a

6.8568

Cell b

6.8568

Cell c

7.1961

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3_221

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.92	5.9382	3.5	(0,1,-1,0)
14.92	5.9382	7.0	(1,0,-1,0)
25.99	3.4284	19.7	(2,-1,-1,0)
28.85	3.0951	33.0	(2,-1,-1,1)
29.02	3.0772	100.0	(1,0,-1,2)
30.10	2.9691	73.1	(2,0,-2,0)
32.63	2.7446	91.2	(2,0,-2,1)
36.19	2.4821	43.4	(2,-1,-1,2)
37.49	2.3987	8.5	(0,0,0,3)
39.34	2.2901	44.8	(2,0,-2,2)
40.18	2.2444	18.0	(3,-1,-2,0)
40.56	2.2241	19.2	(1,0,-1,3)
42.18	2.1426	35.9	(3,-1,-2,1)
46.19	1.9654	9.1	(2,-1,-1,3)
47.65	1.9085	2.4	(3,0,-3,1)
47.76	1.9043	19.5	(2,1,-3,2)
47.76	1.9043	9.8	(3,-1,-2,2)
48.81	1.8659	1.1	(2,0,-2,3)
52.79	1.7343	28.1	(3,0,-3,2)
53.20	1.7217	22.9	(1,0,-1,4)
53.45	1.7142	10.7	(4,-2,-2,0)
55.07	1.6675	12.8	(4,-2,-2,1)
55.82	1.6470	12.1	(4,-1,-3,0)
56.12	1.6389	17.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-1.09779

eV/atom

Energy/atom

-39.36986

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3699

eV/atom

Volume/atom

19.53

Å³

c/a Ratio

1.0495

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

P · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.0590

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4380

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

12.317

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

P-rich Multi-Component

Matrix Element

P · 0.400

Related Tasks

Related computation task IDs (1)

aaahfoqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296601

Reference Citation

The crystal structure and related material properties of Ac(PIr)2 were obtained from the Materials Project database (MP-ID: mp-3296601, 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_Ac(PIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85680686
_cell_length_b   6.85680720
_cell_length_c   7.19605577
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac(PIr)2
_chemical_formula_sum   'Ac3 P6 Ir6'
_cell_volume   293.00094024
_cell_formula_units_Z   3
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  0.39441825  0.39441825  0.50000000  1.0
  Ac  Ac1  1  0.60558175  0.00000000  0.16666700  1.0
  Ac  Ac2  1  1.00000000  0.60558175  0.83333300  1.0
  P  P3  1  0.86576144  0.20843101  0.55109239  1.0
  P  P4  1  0.20843101  0.86576144  0.44890761  1.0
  P  P5  1  0.13423856  0.34266957  0.11557461  1.0
  P  P6  1  0.79156899  0.65733043  0.21775839  1.0
  P  P7  1  0.34266957  0.13423856  0.88442539  1.0
  P  P8  1  0.65733043  0.79156899  0.78224161  1.0
  Ir  Ir9  1  0.87059220  0.87059220  0.50000000  1.0
  Ir  Ir10  1  0.12940780  0.00000000  0.16666700  1.0
  Ir  Ir11  1  0.51017004  0.51017004  0.00000000  1.0
  Ir  Ir12  1  0.00000000  0.48982996  0.33333300  1.0
  Ir  Ir13  1  0.48982996  0.00000000  0.66666700  1.0
  Ir  Ir14  1  0.00000000  0.12940780  0.83333300  1.0

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