Ac3TcP6Ir5

High-Entropy Materials HEA

MP-ID: mp-3292984 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ac3TcP6Ir5

MP-ID

mp-3292984

Elements

Sites

Density

11.0124

g/cm³

Volume

290.41

Å³

Cell a

6.7500

Cell b

6.7500

Cell c

7.2308

α Angle

90.06

β Angle

89.94

γ Angle

118.18

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
12.24	7.2308	2.8	(0,0,0,1)
14.89	5.9500	3.0	(0,1,-1,0)
14.89	5.9500	3.0	(1,0,-1,0)
19.33	4.5930	3.0	(1,0,-1,-1)
19.65	4.5174	2.1	(1,-1,0,-1)
25.69	3.4675	12.2	(1,1,-2,0)
26.42	3.3734	20.8	(1,-2,1,0)
26.42	3.3734	20.8	(2,-1,-1,0)
28.55	3.1266	14.1	(1,1,-2,1)
28.89	3.0906	48.6	(1,0,-1,2)
28.91	3.0888	94.8	(1,0,-1,-2)
29.10	3.0686	30.4	(1,-1,0,2)
29.13	3.0651	21.5	(1,-1,0,-2)
29.20	3.0584	15.6	(2,-1,-1,1)
29.23	3.0557	16.0	(2,-1,-1,-1)
30.04	2.9750	100.0	(2,0,-2,0)
30.88	2.8957	38.3	(2,-2,0,0)
32.54	2.7519	2.9	(0,2,-2,-1)
32.54	2.7519	2.9	(2,0,-2,1)
32.55	2.7506	80.2	(2,0,-2,-1)
33.32	2.6893	35.1	(2,-2,0,1)
33.35	2.6869	5.7	(2,-2,0,-1)
35.88	2.5025	22.5	(1,1,-2,2)
36.41	2.4679	39.9	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-1.10397

eV/atom

Energy/atom

-37.61639

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6164

eV/atom

Volume/atom

19.36

Å³

c/a Ratio

1.0712

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

1.2351

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2690

J/mol·K

Ω Parameter

1.4672

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.618%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4342

smaller = more stable mixing

VEC

5.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.264

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8910

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292984

Reference Citation

The crystal structure and related material properties of Ac3TcP6Ir5 were obtained from the Materials Project database (MP-ID: mp-3292984, 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_Ac3TcP6Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75004175
_cell_length_b   6.75004251
_cell_length_c   7.23080711
_cell_angle_alpha   90.06382264
_cell_angle_beta   89.93618115
_cell_angle_gamma   118.17964637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3TcP6Ir5
_chemical_formula_sum   'Ac3 Tc1 P6 Ir5'
_cell_volume   290.40730487
_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  0.39894845  0.39894845  0.50000000  1.0
  Ac  Ac1  1  0.60764427  0.00921356  0.16723139  1.0
  Ac  Ac2  1  0.00921356  0.60764427  0.83276861  1.0
  Tc  Tc3  1  0.86438577  0.86438577  0.50000000  1.0
  P  P4  1  0.87488229  0.21393888  0.54100395  1.0
  P  P5  1  0.21393888  0.87488229  0.45899605  1.0
  P  P6  1  0.13156806  0.33703871  0.12208074  1.0
  P  P7  1  0.77996959  0.66007684  0.21421848  1.0
  P  P8  1  0.33703871  0.13156806  0.87791926  1.0
  P  P9  1  0.66007684  0.77996959  0.78578152  1.0
  Ir  Ir10  1  0.12134311  0.98594334  0.16517915  1.0
  Ir  Ir11  1  0.50150420  0.50150420  0.00000000  1.0
  Ir  Ir12  1  0.00215700  0.51138893  0.33399616  1.0
  Ir  Ir13  1  0.51138893  0.00215700  0.66600384  1.0
  Ir  Ir14  1  0.98594334  0.12134311  0.83482085  1.0

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