Nd11In9Ni4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-985562 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Nd11In9Ni4

MP-ID

mp-985562

Elements

Sites

Density

7.6662

g/cm³

Volume

618.36

Å³

Cell a

13.3391

Cell b

13.3391

Cell c

3.7642

α Angle

90.00

β Angle

90.00

γ Angle

112.59

Space Group

Cmmm

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
7.18	12.3153	1.4	(1,0,0)
23.64	3.7642	1.9	(0,0,1)
24.05	3.7008	5.0	(2,2,0)
24.06	3.6991	4.2	(3,-3,0)
27.02	3.3001	17.3	(4,-1,0)
27.26	3.2719	2.2	(2,-1,1)
27.78	3.2117	4.5	(2,0,1)
28.66	3.1150	9.6	(2,-2,1)
29.00	3.0788	11.5	(4,0,0)
30.13	2.9660	24.6	(2,1,1)
30.46	2.9347	1.6	(3,2,0)
31.15	2.8711	19.2	(3,-1,1)
31.75	2.8184	21.2	(3,-2,1)
32.27	2.7744	25.1	(3,0,1)
32.27	2.7743	2.1	(4,-4,0)
32.58	2.7487	5.5	(4,1,0)
33.60	2.6674	6.8	(5,-2,0)
33.97	2.6390	97.0	(2,2,1)
33.98	2.6384	100.0	(3,-3,1)
34.28	2.6163	76.2	(5,-1,0)
34.53	2.5978	13.1	(5,-3,0)
34.95	2.5674	9.7	(3,1,1)
36.14	2.4852	11.0	(4,-2,1)
36.20	2.4815	19.8	(4,-1,1)

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Energy Properties

Formation Energy/atom

-0.47551

eV/atom

Energy/atom

-4.65896

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5230

eV/atom

Volume/atom

25.77

Å³

c/a Ratio

0.2822

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3484

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.458

Element Family

Lanthanide

Solute Fraction

0.542

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5136

J/mol·K

Ω Parameter

0.2876

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.697%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3417

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.894

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9321

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.499

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.458

Related Tasks

Related computation task IDs (4)

aaadoffz aaaduqtq aaaeqdxw aaafzyjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985562

Reference Citation

The crystal structure and related material properties of Nd11In9Ni4 were obtained from the Materials Project database (MP-ID: mp-985562, 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_Nd11In9Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.33909113
_cell_length_b   13.33909113
_cell_length_c   3.76421497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   112.59460651
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd11In9Ni4
_chemical_formula_sum   'Nd11 In9 Ni4'
_cell_volume   618.36445030
_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  0.07883666  0.41648730  0.00000000  1.0
  Nd  Nd1  1  0.92116334  0.58351270  0.00000000  1.0
  Nd  Nd2  1  0.41648730  0.07883666  0.00000000  1.0
  Nd  Nd3  1  0.58351270  0.92116334  0.00000000  1.0
  Nd  Nd4  1  0.62496819  0.37503181  0.00000000  1.0
  Nd  Nd5  1  0.37503181  0.62496819  0.00000000  1.0
  Nd  Nd6  1  0.83796786  0.16203214  0.00000000  1.0
  Nd  Nd7  1  0.16203214  0.83796786  0.00000000  1.0
  Nd  Nd8  1  -0.00000000  -0.00000000  0.00000000  1.0
  Nd  Nd9  1  0.31323363  0.31323363  0.00000000  1.0
  Nd  Nd10  1  0.68676637  0.68676637  0.00000000  1.0
  In  In11  1  0.83688246  0.36747892  0.50000000  1.0
  In  In12  1  0.16311754  0.63252108  0.50000000  1.0
  In  In13  1  0.36747892  0.83688246  0.50000000  1.0
  In  In14  1  0.63252108  0.16311754  0.50000000  1.0
  In  In15  1  0.08117970  0.22024531  0.50000000  1.0
  In  In16  1  0.91882030  0.77975469  0.50000000  1.0
  In  In17  1  0.22024531  0.08117970  0.50000000  1.0
  In  In18  1  0.77975469  0.91882030  0.50000000  1.0
  In  In19  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni20  1  0.24513108  0.44853109  0.50000000  1.0
  Ni  Ni21  1  0.75486892  0.55146891  0.50000000  1.0
  Ni  Ni22  1  0.44853109  0.24513108  0.50000000  1.0
  Ni  Ni23  1  0.55146891  0.75486892  0.50000000  1.0

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