Nd7FeI12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296525 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Nd7FeI12

MP-ID

mp-3296525

Elements

Sites

Density

5.3462

g/cm³

Volume

803.96

Å³

Cell a

9.9296

Cell b

9.9296

Cell c

9.9296

α Angle

107.50

β Angle

107.50

γ Angle

107.50

Space Group

Point Group

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
10.35	8.5497	9.2	(1,0,0)
11.05	8.0077	27.9	(1,0,-1)
15.16	5.8445	5.9	(1,1,-1)
18.80	4.7208	6.4	(2,0,-1)
19.20	4.6232	1.8	(2,-1,-1)
20.78	4.2749	3.3	(2,0,0)
22.20	4.0038	2.4	(2,0,-2)
23.59	3.7711	5.5	(2,1,-1)
24.55	3.6259	20.8	(2,1,-2)
24.60	3.6193	4.7	(1,1,1)
27.04	3.2981	14.7	(2,1,0)
28.44	3.1387	100.0	(1,0,-3)
28.44	3.1387	50.2	(3,0,-1)
29.25	3.0535	3.2	(2,0,-3)
29.25	3.0535	5.9	(3,0,-2)
29.51	3.0266	3.1	(3,-1,-2)
30.59	2.9223	3.8	(2,2,-2)
32.62	2.7452	7.7	(3,1,-2)
33.34	2.6876	9.0	(3,-2,-2)
33.37	2.6849	1.6	(3,1,-1)
33.64	2.6640	5.7	(2,1,1)
35.22	2.5479	9.5	(3,1,-3)
36.37	2.4702	1.9	(4,-1,-1)
37.30	2.4105	1.3	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.40251

eV/atom

Energy/atom

-27.15469

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1547

eV/atom

Volume/atom

40.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001240

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

12.6632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7171

smaller = more stable mixing

VEC

4.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

I-rich Multi-Component

Matrix Element

I · 0.600

Related Tasks

Related computation task IDs (1)

aaahfonl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296525

Reference Citation

The crystal structure and related material properties of Nd7FeI12 were obtained from the Materials Project database (MP-ID: mp-3296525, 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_Nd7FeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92958325
_cell_length_b   9.92958367
_cell_length_c   9.92958441
_cell_angle_alpha   107.50017506
_cell_angle_beta   107.50017240
_cell_angle_gamma   107.50017042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7FeI12
_chemical_formula_sum   'Nd7 Fe1 I12'
_cell_volume   803.95615882
_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
  Nd  Nd0  1  0.53439602  0.60536617  0.80488046  1.0
  Nd  Nd1  1  0.80488046  0.53439602  0.60536617  1.0
  Nd  Nd2  1  0.60536617  0.80488046  0.53439602  1.0
  Nd  Nd3  1  0.47157298  0.40032323  0.19886532  1.0
  Nd  Nd4  1  0.19886532  0.47157298  0.40032323  1.0
  Nd  Nd5  1  0.40032323  0.19886532  0.47157298  1.0
  Nd  Nd6  1  0.97529950  0.97529950  0.97529950  1.0
  Fe  Fe7  1  0.50152402  0.50152402  0.50152402  1.0
  I  I8  1  0.27371388  0.81680442  0.42385331  1.0
  I  I9  1  0.42385331  0.27371388  0.81680442  1.0
  I  I10  1  0.81680442  0.42385331  0.27371388  1.0
  I  I11  1  0.72966577  0.18492781  0.57449670  1.0
  I  I12  1  0.57449670  0.72966577  0.18492781  1.0
  I  I13  1  0.18492781  0.57449670  0.72966577  1.0
  I  I14  1  0.02818219  0.10685700  0.33334388  1.0
  I  I15  1  0.33334388  0.02818219  0.10685700  1.0
  I  I16  1  0.10685700  0.33334388  0.02818219  1.0
  I  I17  1  0.97667349  0.88989209  0.64473179  1.0
  I  I18  1  0.64473179  0.97667349  0.88989209  1.0
  I  I19  1  0.88989209  0.64473179  0.97667349  1.0

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