Nd4NiI5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296558 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Nd4NiI5

MP-ID

mp-3296558

Elements

Sites

Density

5.7866

g/cm³

Volume

729.00

Å³

Cell a

4.2014

Cell b

9.0624

Cell c

19.1466

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
9.24	9.5733	8.2	(0,0,2)
9.76	9.0624	13.8	(0,1,0)
10.80	8.1912	11.8	(0,1,1)
16.99	5.2181	5.4	(0,1,3)
20.14	4.4094	1.9	(0,2,1)
20.99	4.2325	2.3	(0,1,4)
21.66	4.1037	3.5	(1,0,1)
23.34	3.8117	2.2	(1,1,0)
24.09	3.6947	3.5	(0,2,3)
25.15	3.5413	6.4	(1,1,2)
25.38	3.5093	1.9	(1,0,3)
27.25	3.2725	15.2	(1,1,3)
27.96	3.1911	50.3	(0,0,6)
28.98	3.0808	100.0	(1,2,0)
29.97	2.9818	9.6	(1,1,4)
30.48	2.9327	1.0	(1,2,2)
30.57	2.9248	9.8	(0,2,5)
31.04	2.8808	6.0	(0,3,2)
31.61	2.8302	11.4	(1,0,5)
32.80	2.7304	9.6	(0,3,3)
33.16	2.7015	1.8	(1,1,5)
34.24	2.6186	2.8	(0,1,7)
35.13	2.5546	7.2	(0,3,4)
36.64	2.4526	1.6	(1,3,0)

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Energy Properties

Formation Energy/atom

-1.27932

eV/atom

Energy/atom

-26.52404

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5240

eV/atom

Volume/atom

36.45

Å³

c/a Ratio

4.5573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9371

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

1.4461

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7169

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.541

Family

I-rich Multi-Component

Matrix Element

I · 0.500

Related Tasks

Related computation task IDs (1)

aaahfoos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296558

Reference Citation

The crystal structure and related material properties of Nd4NiI5 were obtained from the Materials Project database (MP-ID: mp-3296558, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd4NiI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20135874
_cell_length_b   9.06240495
_cell_length_c   19.14663039
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4NiI5
_chemical_formula_sum   'Nd8 Ni2 I10'
_cell_volume   728.99673744
_cell_formula_units_Z   2
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  0.00000000  0.37029730  0.85558185  1.0
  Nd  Nd1  1  0.50000000  0.57713742  0.00000000  1.0
  Nd  Nd2  1  0.00000000  0.37029730  0.14441815  1.0
  Nd  Nd3  1  0.00000000  0.83185844  0.50000000  1.0
  Nd  Nd4  1  0.50000000  0.62970270  0.35558185  1.0
  Nd  Nd5  1  0.00000000  0.42286258  0.50000000  1.0
  Nd  Nd6  1  0.50000000  0.62970270  0.64441815  1.0
  Nd  Nd7  1  0.50000000  0.16814156  0.00000000  1.0
  Ni  Ni8  1  0.50000000  0.62540963  0.50000000  1.0
  Ni  Ni9  1  0.00000000  0.37459037  0.00000000  1.0
  I  I10  1  0.50000000  0.10928976  0.16859381  1.0
  I  I11  1  0.00000000  0.36267985  0.67426769  1.0
  I  I12  1  0.00000000  0.87083500  0.00000000  1.0
  I  I13  1  0.00000000  0.89071024  0.33140619  1.0
  I  I14  1  0.50000000  0.10928976  0.83140619  1.0
  I  I15  1  0.50000000  0.63732015  0.82573231  1.0
  I  I16  1  0.00000000  0.89071024  0.66859381  1.0
  I  I17  1  0.00000000  0.36267985  0.32573231  1.0
  I  I18  1  0.50000000  0.63732015  0.17426769  1.0
  I  I19  1  0.50000000  0.12916500  0.50000000  1.0

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