Pr7FeI12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-638650 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr7FeI12

MP-ID

mp-638650

Elements

Sites

Density

5.1163

g/cm³

Volume

832.50

Å³

Cell a

10.0235

Cell b

10.0235

Cell c

10.0235

α Angle

107.27

β Angle

107.27

γ Angle

107.27

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.19	8.6772	2.0	(0,0,1)
10.19	8.6772	4.1	(1,0,0)
10.96	8.0713	18.3	(1,0,-1)
14.99	5.9099	3.8	(1,1,-1)
18.61	4.7683	4.2	(2,0,-1)
19.05	4.6600	1.1	(2,-1,-1)
20.47	4.3386	2.3	(2,0,0)
22.03	4.0357	1.1	(2,0,-2)
23.28	3.8215	3.3	(2,1,-1)
24.12	3.6890	3.4	(1,1,1)
24.32	3.6593	14.4	(2,1,-2)
26.57	3.3552	9.7	(2,1,0)
28.10	3.1754	100.0	(3,0,-1)
28.99	3.0805	5.2	(3,0,-2)
29.28	3.0507	1.9	(3,-1,-2)
30.25	2.9549	1.7	(2,-2,2)
32.26	2.7748	4.9	(3,1,-2)
33.00	2.7141	3.6	(2,1,1)
33.04	2.7108	5.6	(3,-2,-2)
34.92	2.5698	5.8	(3,1,-3)
35.99	2.4955	2.1	(4,-1,-1)
37.73	2.3842	1.7	(4,0,-2)
38.29	2.3509	1.2	(4,0,-1)
40.03	2.2522	35.7	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.44472

eV/atom

Energy/atom

-4.46105

eV/atom

Energy above Hull

0.0012

eV/atom

Uncorrected Energy

-4.2337

eV/atom

Volume/atom

41.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0261

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001230

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

14.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7217

smaller = more stable mixing

VEC

4.450

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

0.536

Family

I-rich Multi-Component

Matrix Element

I · 0.600

Related Tasks

Related computation task IDs (2)

aaacejqr aaaczbdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638650

Reference Citation

The crystal structure and related material properties of Pr7FeI12 were obtained from the Materials Project database (MP-ID: mp-638650, 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_Pr7FeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02347043
_cell_length_b   10.02347043
_cell_length_c   10.02347092
_cell_angle_alpha   107.26695325
_cell_angle_beta   107.26695325
_cell_angle_gamma   107.26695037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7FeI12
_chemical_formula_sum   'Pr7 Fe1 I12'
_cell_volume   832.50434465
_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  0.80082200  0.52981400  0.59893600  1.0
  Pr  Pr1  1  0.52981400  0.59893600  0.80082200  1.0
  Pr  Pr2  1  0.19917800  0.47018600  0.40106400  1.0
  Pr  Pr3  1  0.47018600  0.40106400  0.19917800  1.0
  Pr  Pr4  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr5  1  0.59893600  0.80082200  0.52981400  1.0
  Pr  Pr6  1  0.40106400  0.19917800  0.47018600  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.50000000  1.0
  I  I8  1  0.72961600  0.18496700  0.57562100  1.0
  I  I9  1  0.97203900  0.89162100  0.65667200  1.0
  I  I10  1  0.57562100  0.72961600  0.18496700  1.0
  I  I11  1  0.10837900  0.34332800  0.02796100  1.0
  I  I12  1  0.65667200  0.97203900  0.89162100  1.0
  I  I13  1  0.89162100  0.65667200  0.97203900  1.0
  I  I14  1  0.02796100  0.10837900  0.34332800  1.0
  I  I15  1  0.81503300  0.42437900  0.27038400  1.0
  I  I16  1  0.34332800  0.02796100  0.10837900  1.0
  I  I17  1  0.27038400  0.81503300  0.42437900  1.0
  I  I18  1  0.18496700  0.57562100  0.72961600  1.0
  I  I19  1  0.42437900  0.27038400  0.81503300  1.0

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