Nd10B2I15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296321 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Nd10B2I15

MP-ID

mp-3296321

Elements

Sites

Density

5.5000

g/cm³

Volume

1,016.73

Å³

Cell a

9.8568

Cell b

10.6783

Cell c

11.5757

α Angle

91.58

β Angle

114.41

γ Angle

110.62

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
8.57	10.3210	17.0	(0,0,1)
9.04	9.7859	2.7	(0,1,0)
10.28	8.6037	12.3	(1,0,-1)
10.75	8.2285	13.9	(1,0,0)
10.94	8.0867	2.6	(1,-1,0)
11.12	7.9534	4.4	(0,1,-1)
11.89	7.4427	3.2	(1,-1,-1)
13.68	6.4751	2.8	(0,1,1)
15.31	5.7880	3.2	(1,1,-1)
15.61	5.6774	3.3	(1,0,-2)
15.68	5.6518	5.5	(1,-1,1)
16.62	5.3352	1.3	(1,1,0)
17.18	5.1605	3.4	(0,0,2)
17.65	5.0259	3.5	(1,-1,-2)
18.14	4.8916	1.3	(2,-1,-1)
18.42	4.8161	1.9	(0,2,-1)
18.47	4.8033	5.8	(1,1,-2)
18.50	4.7957	3.5	(1,-2,-1)
19.28	4.6044	3.7	(2,0,-1)
19.59	4.5319	2.1	(1,-2,1)
19.79	4.4865	3.3	(2,-1,0)
21.03	4.2244	4.5	(0,1,2)
21.60	4.1142	3.0	(2,0,0)
21.98	4.0434	1.9	(2,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.41137

eV/atom

Energy/atom

-26.49481

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.4948

eV/atom

Volume/atom

37.66

Å³

c/a Ratio

1.1744

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.074

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8872

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3763

J/mol·K

Ω Parameter

2.2665

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7165

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8076

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Interstitial Alloy

Matrix Element

I · 0.556

Related Tasks

Related computation task IDs (1)

aaahfofp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296321

Reference Citation

The crystal structure and related material properties of Nd10B2I15 were obtained from the Materials Project database (MP-ID: mp-3296321, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd10B2I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85678883
_cell_length_b   10.67829737
_cell_length_c   11.57571469
_cell_angle_alpha   91.57669988
_cell_angle_beta   114.41390928
_cell_angle_gamma   110.62038089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10B2I15
_chemical_formula_sum   'Nd10 B2 I15'
_cell_volume   1016.72750159
_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  0.79267136  0.40059397  0.27258426  1.0
  Nd  Nd1  1  0.20732864  0.59940603  0.72741574  1.0
  Nd  Nd2  1  0.66685215  0.74934831  0.82209638  1.0
  Nd  Nd3  1  0.33314785  0.25065169  0.17790362  1.0
  Nd  Nd4  1  0.52374919  0.71114757  0.08938480  1.0
  Nd  Nd5  1  0.47625081  0.28885243  0.91061520  1.0
  Nd  Nd6  1  0.58321783  0.04066930  0.31560618  1.0
  Nd  Nd7  1  0.41678217  0.95933070  0.68439382  1.0
  Nd  Nd8  1  0.71388290  0.07144817  0.04649467  1.0
  Nd  Nd9  1  0.28611710  0.92855183  0.95350533  1.0
  B  B10  1  0.46606004  0.81731024  0.87467459  1.0
  B  B11  1  0.53393996  0.18268976  0.12532541  1.0
  I  I12  1  0.00000000  0.00000000  0.00000000  1.0
  I  I13  1  0.63950818  0.88359850  0.58015608  1.0
  I  I14  1  0.36049182  0.11640150  0.41984392  1.0
  I  I15  1  0.88489347  0.29892344  0.53393507  1.0
  I  I16  1  0.11510653  0.70107656  0.46606493  1.0
  I  I17  1  0.28015802  0.75778478  0.17830241  1.0
  I  I18  1  0.71984198  0.24221522  0.82169759  1.0
  I  I19  1  0.05935125  0.34155291  0.22748112  1.0
  I  I20  1  0.15437195  0.05573608  0.69981277  1.0
  I  I21  1  0.84562805  0.94426392  0.30018723  1.0
  I  I22  1  0.22556818  0.40860212  0.94168845  1.0
  I  I23  1  0.77443182  0.59139788  0.05831155  1.0
  I  I24  1  0.40813680  0.45726685  0.65804151  1.0
  I  I25  1  0.59186320  0.54273315  0.34195849  1.0
  I  I26  1  0.94064875  0.65844709  0.77251888  1.0

Get direct link