Pr7AlI12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296137 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr7AlI12

MP-ID

mp-3296137

Elements

Sites

Density

5.0743

g/cm³

Volume

829.96

Å³

Cell a

10.0562

Cell b

10.0562

Cell c

10.0562

α Angle

107.71

β Angle

107.71

γ Angle

107.71

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
10.27	8.6154	2.0	(1,0,0)
10.27	8.6154	1.0	(0,1,0)
10.89	8.1208	16.4	(1,0,-1)
14.99	5.9094	10.5	(1,1,-1)
17.45	5.0815	2.2	(1,1,0)
18.57	4.7782	8.9	(2,0,-1)
18.93	4.6885	3.8	(2,-1,-1)
20.62	4.3077	2.5	(2,0,0)
21.89	4.0604	3.2	(2,0,-2)
23.38	3.8054	6.0	(2,1,-1)
24.23	3.6729	19.4	(2,1,-2)
24.50	3.6331	3.6	(1,1,1)
26.88	3.3163	15.1	(2,1,0)
28.13	3.1721	100.0	(3,-1,0)
28.13	3.1721	50.3	(3,0,-1)
28.86	3.0941	2.7	(3,-2,0)
28.86	3.0941	5.1	(3,0,-2)
29.09	3.0694	3.1	(3,-1,-2)
30.25	2.9547	3.5	(2,2,-2)
32.24	2.7766	5.2	(3,1,-2)
32.88	2.7239	5.1	(3,-2,-2)
32.88	2.7239	2.5	(2,2,-3)
33.50	2.6751	1.4	(1,1,2)
33.50	2.6751	2.7	(2,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.46084

eV/atom

Energy/atom

-26.82404

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8240

eV/atom

Volume/atom

41.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7271

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

I-rich Multi-Component

Matrix Element

I · 0.600

Related Tasks

Related computation task IDs (1)

aaahfnyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296137

Reference Citation

The crystal structure and related material properties of Pr7AlI12 were obtained from the Materials Project database (MP-ID: mp-3296137, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pr7AlI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05624068
_cell_length_b   10.05624049
_cell_length_c   10.05624128
_cell_angle_alpha   107.71122212
_cell_angle_beta   107.71121908
_cell_angle_gamma   107.71122561
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7AlI12
_chemical_formula_sum   'Pr7 Al1 I12'
_cell_volume   829.96023113
_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
  Pr  Pr0  1  0.96415908  0.89180192  0.67984180  1.0
  Pr  Pr1  1  0.03584092  0.10819808  0.32015820  1.0
  Pr  Pr2  1  0.10819808  0.32015820  0.03584092  1.0
  Pr  Pr3  1  0.32015820  0.03584092  0.10819808  1.0
  Pr  Pr4  1  0.50000000  0.50000000  0.50000000  1.0
  Pr  Pr5  1  0.89180192  0.67984180  0.96415908  1.0
  Pr  Pr6  1  0.67984180  0.96415908  0.89180192  1.0
  Al  Al7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.52495104  0.60612164  0.84314385  1.0
  I  I9  1  0.47504896  0.39387836  0.15685615  1.0
  I  I10  1  0.31187258  0.92118642  0.76902430  1.0
  I  I11  1  0.39387836  0.15685615  0.47504896  1.0
  I  I12  1  0.92118642  0.76902430  0.31187258  1.0
  I  I13  1  0.68812742  0.07881358  0.23097570  1.0
  I  I14  1  0.07881358  0.23097570  0.68812742  1.0
  I  I15  1  0.76902430  0.31187258  0.92118642  1.0
  I  I16  1  0.23097570  0.68812742  0.07881358  1.0
  I  I17  1  0.84314385  0.52495104  0.60612164  1.0
  I  I18  1  0.15685615  0.47504896  0.39387836  1.0
  I  I19  1  0.60612164  0.84314385  0.52495104  1.0

Get direct link