Nd6B2(CI)3

High-Entropy Materials HEA

MP-ID: mp-3294458 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Nd6B2(CI)3

MP-ID

mp-3294458

Elements

Sites

Density

6.4664

g/cm³

Volume

334.81

Å³

Cell a

8.8680

Cell b

3.9152

Cell c

10.5380

α Angle

90.00

β Angle

113.78

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.17	9.6432	13.9	(0,0,1)
11.06	7.9980	4.3	(1,0,-1)
18.40	4.8216	7.1	(0,0,2)
22.71	3.9152	2.4	(0,1,0)
24.54	3.6276	11.2	(0,1,1)
25.00	3.5621	22.9	(1,0,2)
25.26	3.5263	33.8	(1,1,0)
25.33	3.5165	12.8	(1,1,-1)
25.36	3.5126	2.1	(1,0,-3)
27.06	3.2950	14.7	(2,0,1)
27.75	3.2144	89.9	(0,0,3)
28.43	3.1391	13.6	(1,1,1)
28.62	3.1186	19.6	(1,1,-2)
29.39	3.0394	18.7	(0,1,2)
30.46	2.9346	100.0	(2,1,-1)
30.51	2.9298	2.5	(3,0,-1)
30.69	2.9130	4.7	(3,0,-2)
31.76	2.8174	58.5	(2,1,0)
31.99	2.7976	5.6	(2,1,-2)
33.12	2.7050	50.2	(3,0,0)
33.62	2.6660	55.3	(3,0,-3)
34.14	2.6263	1.0	(2,0,2)
34.27	2.6169	4.1	(1,0,-4)
34.30	2.6146	84.4	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.88586

eV/atom

Energy/atom

-21.93718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9372

eV/atom

Volume/atom

23.92

Å³

c/a Ratio

1.1883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.357

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3013

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8191

J/mol·K

Ω Parameter

0.4459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6816

smaller = more stable mixing

VEC

3.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294458

Reference Citation

The crystal structure and related material properties of Nd6B2(CI)3 were obtained from the Materials Project database (MP-ID: mp-3294458, 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

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Raw CIF Data

# generated using pymatgen
data_Nd6B2(CI)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86802143
_cell_length_b   3.91521554
_cell_length_c   10.53797982
_cell_angle_alpha   90.00000000
_cell_angle_beta   113.78195685
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6B2(CI)3
_chemical_formula_sum   'Nd6 B2 C3 I3'
_cell_volume   334.81277236
_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  0.37007731  0.50000100  0.23170379  1.0
  Nd  Nd1  1  0.62992169  0.50000100  0.76829521  1.0
  Nd  Nd2  1  0.95672157  0.50000100  0.15928144  1.0
  Nd  Nd3  1  0.04327843  0.50000100  0.84071856  1.0
  Nd  Nd4  1  0.29376867  0.00000000  0.47669371  1.0
  Nd  Nd5  1  0.70623133  0.00000000  0.52330629  1.0
  B  B6  1  0.08985804  0.00000000  0.06662364  1.0
  B  B7  1  0.91014396  0.00000000  0.93337736  1.0
  C  C8  1  0.17021035  0.00000000  0.22355807  1.0
  C  C9  1  0.82978965  0.00000000  0.77644093  1.0
  C  C10  1  0.50000000  0.50000100  0.50000000  1.0
  I  I11  1  0.65006823  0.00000000  0.18692577  1.0
  I  I12  1  0.34993277  0.00000000  0.81307523  1.0
  I  I13  1  0.00000000  0.50000100  0.50000000  1.0

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