Nd5In11Ni6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669645 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Nd5In11Ni6

MP-ID

mp-669645

Elements

Sites

Density

8.1703

g/cm³

Volume

474.85

Å³

Cell a

10.3750

Cell b

10.3750

Cell c

4.4114

α Angle

90.00

β Angle

90.00

γ Angle

90.19

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
21.89	4.0597	1.3	(1,0,1)
27.15	3.2842	3.4	(3,-1,0)
27.21	3.2775	1.8	(3,1,0)
27.89	3.1991	1.9	(2,-1,1)
27.93	3.1950	8.9	(2,1,1)
31.03	2.8820	2.8	(3,-2,0)
31.69	2.8233	21.6	(2,-2,1)
31.76	2.8176	1.4	(2,2,1)
32.91	2.7217	100.0	(3,0,1)
34.03	2.6343	20.0	(3,-1,1)
34.08	2.6309	12.2	(3,1,1)
34.58	2.5937	5.4	(4,0,0)
35.65	2.5183	2.6	(4,-1,0)
35.71	2.5143	6.4	(4,1,0)
36.69	2.4495	11.9	(3,-3,0)
36.82	2.4413	20.5	(3,3,0)
37.35	2.4075	16.5	(3,2,1)
38.87	2.3168	5.5	(4,2,0)
40.34	2.2359	4.6	(4,0,1)
40.91	2.2057	34.9	(0,0,2)
41.28	2.1870	6.6	(4,-1,1)
41.33	2.1844	7.8	(4,1,1)
42.20	2.1415	6.9	(3,-3,1)
42.31	2.1360	2.5	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.40524

eV/atom

Energy/atom

-4.44490

eV/atom

Energy above Hull

0.0030

eV/atom

Uncorrected Energy

-4.4449

eV/atom

Volume/atom

21.58

Å³

c/a Ratio

0.4252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0377

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6270

J/mol·K

Ω Parameter

0.2805

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2926

smaller = more stable mixing

VEC

4.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.167

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9445

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.507

Family

In-rich Multi-Component

Matrix Element

In · 0.500

Related Tasks

Related computation task IDs (5)

aaadnruu aaadrhpr aaadzlkf aaaetulb aaafsgyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669645

Reference Citation

The crystal structure and related material properties of Nd5In11Ni6 were obtained from the Materials Project database (MP-ID: mp-669645, 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_Nd5In11Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.37499519
_cell_length_b   10.37499519
_cell_length_c   4.41144000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.19343759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5In11Ni6
_chemical_formula_sum   'Nd5 In11 Ni6'
_cell_volume   474.84701209
_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  0.96314300  0.68982000  0.00000000  1.0
  Nd  Nd1  1  0.03685700  0.31018000  0.00000000  1.0
  Nd  Nd2  1  0.68982000  0.96314300  0.00000000  1.0
  Nd  Nd3  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd4  1  0.31018000  0.03685700  0.00000000  1.0
  In  In5  1  0.15089600  0.53638300  0.50000000  1.0
  In  In6  1  0.16047800  0.83952200  0.50000000  1.0
  In  In7  1  0.27506000  0.27506000  0.50000000  1.0
  In  In8  1  0.53638300  0.15089600  0.50000000  1.0
  In  In9  1  0.72494000  0.72494000  0.50000000  1.0
  In  In10  1  0.30395800  0.69604200  0.00000000  1.0
  In  In11  1  0.69604200  0.30395800  0.00000000  1.0
  In  In12  1  0.46361700  0.84910400  0.50000000  1.0
  In  In13  1  0.84910400  0.46361700  0.50000000  1.0
  In  In14  1  0.83952200  0.16047800  0.50000000  1.0
  In  In15  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni16  1  0.09403600  0.09403600  0.50000000  1.0
  Ni  Ni17  1  0.90596400  0.90596400  0.50000000  1.0
  Ni  Ni18  1  0.72074100  0.55471700  0.00000000  1.0
  Ni  Ni19  1  0.27925900  0.44528300  0.00000000  1.0
  Ni  Ni20  1  0.44528300  0.27925900  0.00000000  1.0
  Ni  Ni21  1  0.55471700  0.72074100  0.00000000  1.0

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