Nd9YC4I15

High-Entropy Materials HEA

MP-ID: mp-3295047 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nd9YC4I15

MP-ID

mp-3295047

Elements

Sites

Density

5.5122

g/cm³

Volume

1,005.78

Å³

Cell a

9.7228

Cell b

10.5941

Cell c

11.6817

α Angle

93.51

β Angle

114.12

γ Angle

109.71

Space Group

Point Group

Crystal System

Triclinic

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
8.53	10.3719	18.9	(0,0,1)
9.11	9.7023	1.1	(0,1,0)
10.30	8.5875	11.8	(1,0,-1)
10.87	8.1423	12.6	(1,0,0)
10.95	8.0805	5.3	(0,1,-1)
11.07	7.9962	1.3	(1,-1,0)
12.11	7.3088	3.6	(1,-1,-1)
13.87	6.3859	3.0	(0,1,1)
15.26	5.8078	2.4	(1,1,-1)
15.51	5.7140	1.9	(1,0,-2)
15.64	5.6658	2.7	(1,-1,1)
16.63	5.3301	1.2	(1,0,1)
17.10	5.1860	1.4	(0,0,2)
17.83	4.9757	2.0	(1,-1,-2)
18.20	4.8731	2.7	(1,1,-2)
18.31	4.8461	1.5	(0,2,-1)
18.85	4.7075	2.4	(1,-2,-1)
19.45	4.5647	3.4	(2,0,-1)
19.52	4.5478	1.1	(1,-2,1)
20.02	4.4357	3.6	(2,-1,0)
21.21	4.1881	3.5	(0,1,2)
21.83	4.0712	1.9	(2,0,0)
22.00	4.0403	1.1	(0,2,-2)
22.72	3.9147	2.7	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.41432

eV/atom

Energy/atom

-25.31932

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3193

eV/atom

Volume/atom

34.68

Å³

c/a Ratio

1.2015

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1546

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.517

Element Family

Metalloid-Nonmetal

Solute Fraction

0.483

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0935

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0911

J/mol·K

Ω Parameter

0.6108

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7087

smaller = more stable mixing

VEC

4.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.740

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7888

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295047

Reference Citation

The crystal structure and related material properties of Nd9YC4I15 were obtained from the Materials Project database (MP-ID: mp-3295047, 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_Nd9YC4I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72281611
_cell_length_b   10.59411080
_cell_length_c   11.68165587
_cell_angle_alpha   93.51053233
_cell_angle_beta   114.11861443
_cell_angle_gamma   109.70750215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd9YC4I15
_chemical_formula_sum   'Nd9 Y1 C4 I15'
_cell_volume   1005.77566864
_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  0.34407401  0.74403567  0.16346104  1.0
  Nd  Nd1  1  0.77657868  0.88325741  0.25747616  1.0
  Nd  Nd2  1  0.52853630  0.18531428  0.10414588  1.0
  Nd  Nd3  1  0.22402263  0.11597336  0.74298039  1.0
  Nd  Nd4  1  0.40438617  0.46092764  0.65728838  1.0
  Nd  Nd5  1  0.47341938  0.81416557  0.89751318  1.0
  Nd  Nd6  1  0.70430385  0.56768894  0.04441090  1.0
  Nd  Nd7  1  0.29657125  0.43202347  0.95590533  1.0
  Nd  Nd8  1  0.65562340  0.25593607  0.83355103  1.0
  Y  Y9  1  0.59287844  0.54260613  0.33786638  1.0
  C  C10  1  0.48322822  0.30014883  0.93860953  1.0
  C  C11  1  0.51871379  0.69867496  0.06256656  1.0
  C  C12  1  0.45386826  0.36354673  0.83405016  1.0
  C  C13  1  0.54687093  0.63548987  0.16752162  1.0
  I  I14  1  0.20645257  0.90472628  0.93699558  1.0
  I  I15  1  0.10269091  0.18853574  0.46620118  1.0
  I  I16  1  0.15124036  0.55521398  0.70240879  1.0
  I  I17  1  0.40588759  0.96880394  0.64635051  1.0
  I  I18  1  0.71716703  0.73785492  0.82073765  1.0
  I  I19  1  0.29143097  0.26929286  0.18510490  1.0
  I  I20  1  0.84251961  0.44728544  0.30283311  1.0
  I  I21  1  0.88744192  0.80272789  0.52964957  1.0
  I  I22  1  0.36215597  0.62742359  0.41261881  1.0
  I  I23  1  0.05483782  0.83402316  0.22072980  1.0
  I  I24  1  0.79486913  0.09684967  0.06322585  1.0
  I  I25  1  0.64228989  0.37461051  0.58130177  1.0
  I  I26  1  0.94632719  0.16504192  0.78035933  1.0
  I  I27  1  0.59236387  0.02867786  0.35365372  1.0
  I  I28  1  0.99924885  0.49914131  0.00048089  1.0

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