Nd10C4I15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292299 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Nd10C4I15

MP-ID

mp-3292299

Elements

Sites

Density

5.5566

g/cm³

Volume

1,014.28

Å³

Cell a

9.7397

Cell b

10.6204

Cell c

11.7374

α Angle

93.58

β Angle

114.28

γ Angle

109.54

Space Group

P-1

Point Group

-1

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
8.50	10.4050	16.6	(0,0,1)
9.09	9.7337	2.1	(0,1,0)
10.26	8.6226	12.0	(1,0,-1)
10.85	8.1525	13.8	(1,0,0)
10.91	8.1124	4.8	(0,1,-1)
11.06	8.0006	2.0	(1,-1,0)
12.08	7.3278	3.7	(1,-1,-1)
13.83	6.4035	3.7	(0,1,1)
15.19	5.8335	2.2	(1,1,-1)
15.43	5.7422	2.4	(1,0,-2)
15.63	5.6709	3.2	(1,-1,1)
16.61	5.3365	1.7	(1,0,1)
17.04	5.2025	1.6	(0,0,2)
17.76	4.9939	1.7	(1,-1,-2)
18.11	4.8990	3.3	(1,1,-2)
18.24	4.8643	1.3	(0,2,-1)
18.80	4.7190	2.1	(1,-2,-1)
19.40	4.5760	3.0	(2,0,-1)
19.49	4.5556	1.3	(1,-2,1)
20.01	4.4375	3.1	(2,-1,0)
21.15	4.1998	3.3	(0,1,2)
21.80	4.0763	1.4	(2,0,0)
22.22	4.0003	1.4	(2,-2,0)
22.68	3.9211	2.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.41484

eV/atom

Energy/atom

-25.63378

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6338

eV/atom

Volume/atom

34.98

Å³

c/a Ratio

1.2051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0130

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.9814

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1591

J/mol·K

Ω Parameter

0.5637

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7124

smaller = more stable mixing

VEC

4.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.001

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8933

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

I · 0.517

Related Tasks

Related computation task IDs (1)

aaahfigx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292299

Reference Citation

The crystal structure and related material properties of Nd10C4I15 were obtained from the Materials Project database (MP-ID: mp-3292299, 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_Nd10C4I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73969049
_cell_length_b   10.62040203
_cell_length_c   11.73744299
_cell_angle_alpha   93.57575246
_cell_angle_beta   114.28486680
_cell_angle_gamma   109.54246000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10C4I15
_chemical_formula_sum   'Nd10 C4 I15'
_cell_volume   1014.28342888
_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  0.59610681  0.53980492  0.34238324  1.0
  Nd  Nd1  1  0.34401912  0.74384069  0.16367706  1.0
  Nd  Nd2  1  0.77659246  0.88311886  0.25702816  1.0
  Nd  Nd3  1  0.52786837  0.18610498  0.10340776  1.0
  Nd  Nd4  1  0.22340754  0.11688114  0.74297184  1.0
  Nd  Nd5  1  0.40389319  0.46019508  0.65761676  1.0
  Nd  Nd6  1  0.47213163  0.81389502  0.89659224  1.0
  Nd  Nd7  1  0.70390455  0.56773003  0.04426665  1.0
  Nd  Nd8  1  0.29609545  0.43226997  0.95573335  1.0
  Nd  Nd9  1  0.65598088  0.25615931  0.83632294  1.0
  C  C10  1  0.48236406  0.30075586  0.93857896  1.0
  C  C11  1  0.51763594  0.69924414  0.06142104  1.0
  C  C12  1  0.45331766  0.36377129  0.83428979  1.0
  C  C13  1  0.54668234  0.63622871  0.16571021  1.0
  I  I14  1  0.20676871  0.90489435  0.93660154  1.0
  I  I15  1  0.10304773  0.18896220  0.46718338  1.0
  I  I16  1  0.15107737  0.55516819  0.70204865  1.0
  I  I17  1  0.40758587  0.97095197  0.64854272  1.0
  I  I18  1  0.71604009  0.73637889  0.82091086  1.0
  I  I19  1  0.28395991  0.26362111  0.17908914  1.0
  I  I20  1  0.84892263  0.44483181  0.29795135  1.0
  I  I21  1  0.89695227  0.81103780  0.53281662  1.0
  I  I22  1  0.35855019  0.63092912  0.41409958  1.0
  I  I23  1  0.05380923  0.83362628  0.22020949  1.0
  I  I24  1  0.79323129  0.09510565  0.06339846  1.0
  I  I25  1  0.64144981  0.36907088  0.58590042  1.0
  I  I26  1  0.94619077  0.16637372  0.77979051  1.0
  I  I27  1  0.59241413  0.02904803  0.35145728  1.0
  I  I28  1  0.00000000  0.50000000  0.00000000  1.0

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