Ac11Pr(GaI3)4

High-Entropy Materials HEA

MP-ID: mp-3294518 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ac11Pr(GaI3)4

MP-ID

mp-3294518

Elements

Sites

Density

6.3552

g/cm³

Volume

1,160.03

Å³

Cell a

11.4606

Cell b

11.4824

Cell c

11.4338

α Angle

109.52

β Angle

109.15

γ Angle

109.62

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
9.43	9.3748	15.8	(1,-1,0)
9.44	9.3711	9.9	(0,1,0)
9.45	9.3584	20.4	(0,0,1)
9.48	9.3279	12.4	(1,0,-1)
16.37	5.4153	1.8	(1,0,1)
16.37	5.4153	1.8	(1,-2,1)
16.38	5.4133	2.5	(2,-1,0)
16.38	5.4111	3.9	(1,-2,0)
16.39	5.4080	2.4	(0,1,1)
16.41	5.4006	2.6	(0,1,-2)
16.42	5.3976	2.2	(2,-1,-1)
16.45	5.3882	3.3	(1,0,-2)
21.17	4.1973	1.4	(2,-1,1)
21.22	4.1870	2.5	(1,2,-1)
21.23	4.1849	1.5	(2,-2,-1)
21.28	4.1754	1.5	(2,1,-2)
23.24	3.8275	7.1	(1,1,1)
23.29	3.8201	3.6	(3,-1,-1)
23.34	3.8112	3.8	(1,1,-3)
25.11	3.5458	5.3	(2,0,1)
25.13	3.5438	7.4	(3,-2,0)
25.13	3.5431	7.9	(1,0,2)
25.14	3.5427	9.4	(2,-3,0)
25.14	3.5421	7.3	(1,-3,0)

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Energy Properties

Formation Energy/atom

-1.31249

eV/atom

Energy/atom

-41.48719

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.4872

eV/atom

Volume/atom

41.43

Å³

c/a Ratio

0.9977

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1272

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3713

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.943%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7214

smaller = more stable mixing

VEC

3.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8131

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294518

Reference Citation

The crystal structure and related material properties of Ac11Pr(GaI3)4 were obtained from the Materials Project database (MP-ID: mp-3294518, 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_Ac11Pr(GaI3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.46056164
_cell_length_b   11.48242326
_cell_length_c   11.43379351
_cell_angle_alpha   109.52355609
_cell_angle_beta   109.14744782
_cell_angle_gamma   109.61769460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac11Pr(GaI3)4
_chemical_formula_sum   'Ac11 Pr1 Ga4 I12'
_cell_volume   1160.03138636
_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  0.02868932  0.26540738  0.01616375  1.0
  Ac  Ac1  1  0.75027716  0.01502357  0.48674189  1.0
  Ac  Ac2  1  0.26442230  0.75088898  0.23785630  1.0
  Ac  Ac3  1  0.48646668  0.75088898  0.01303368  1.0
  Ac  Ac4  1  0.75158191  0.23702862  0.26431853  1.0
  Ac  Ac5  1  0.01562459  0.48756524  0.74950885  1.0
  Ac  Ac6  1  0.23671707  0.26540738  0.74924464  1.0
  Ac  Ac7  1  0.48544671  0.23702862  0.47271209  1.0
  Ac  Ac8  1  0.47194265  0.48756524  0.23805639  1.0
  Ac  Ac9  1  0.26474641  0.01502357  0.02827968  1.0
  Ac  Ac10  1  0.01329988  0.02659775  0.26329988  1.0
  Pr  Pr11  1  0.23069354  0.46138807  0.48069354  1.0
  Ga  Ga12  1  0.50042825  0.00085651  0.25042825  1.0
  Ga  Ga13  1  0.25044020  0.50088040  0.00044020  1.0
  Ga  Ga14  1  0.24941206  0.25247851  0.25343655  1.0
  Ga  Ga15  1  0.00306646  0.25247851  0.49904296  1.0
  I  I16  1  0.75907992  0.73993996  0.24944993  1.0
  I  I17  1  0.00018299  0.51079188  0.26100979  1.0
  I  I18  1  0.25144866  0.75295485  0.73449589  1.0
  I  I19  1  0.76023725  0.52047650  0.51023725  1.0
  I  I20  1  0.51052909  0.25141709  0.99049131  1.0
  I  I21  1  0.74113951  0.99075370  0.98005155  1.0
  I  I22  1  0.99065010  0.98129921  0.74065010  1.0
  I  I23  1  0.51060989  0.51079188  0.74978109  1.0
  I  I24  1  0.24961420  0.99075370  0.51070116  1.0
  I  I25  1  0.74088699  0.25141709  0.76092478  1.0
  I  I26  1  0.50150718  0.75295485  0.51845996  1.0
  I  I27  1  0.98085905  0.73993996  0.99049103  1.0

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