Nd5Sb3Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296721 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Nd5Sb3Cl

MP-ID

mp-3296721

Elements

Sites

Density

7.3704

g/cm³

Volume

505.54

Å³

Cell a

9.4134

Cell b

9.4135

Cell c

6.5876

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.85	8.1523	4.8	(0,1,-1,0)
10.85	8.1523	4.8	(1,-1,0,0)
10.85	8.1523	4.8	(1,0,-1,0)
21.80	4.0762	2.6	(0,2,-2,0)
21.80	4.0761	2.6	(2,-2,0,0)
21.80	4.0761	2.6	(2,0,-2,0)
27.07	3.2938	42.5	(0,0,0,2)
28.98	3.0813	7.9	(1,-3,2,0)
28.98	3.0813	7.9	(1,2,-3,0)
28.98	3.0813	7.9	(2,-3,1,0)
28.98	3.0813	7.9	(2,1,-3,0)
28.98	3.0813	15.9	(3,-1,-2,0)
29.24	3.0540	7.7	(0,1,-1,2)
29.24	3.0540	15.4	(1,0,-1,2)
32.07	2.7911	36.6	(1,-3,2,1)
32.07	2.7911	36.6	(1,2,-3,1)
32.07	2.7911	36.6	(2,-3,1,1)
32.07	2.7911	36.6	(2,1,-3,1)
32.07	2.7911	36.6	(3,-2,-1,1)
32.07	2.7911	36.6	(3,-1,-2,1)
32.96	2.7174	78.6	(0,3,-3,0)
32.96	2.7174	78.6	(3,-3,0,0)
32.96	2.7174	78.6	(3,0,-3,0)
33.20	2.6986	100.0	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-1.43783

eV/atom

Energy/atom

-27.03354

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0335

eV/atom

Volume/atom

28.09

Å³

c/a Ratio

0.6998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9272

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2810

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6715

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.858

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.556

Related Tasks

Related computation task IDs (1)

aaahfouz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296721

Reference Citation

The crystal structure and related material properties of Nd5Sb3Cl were obtained from the Materials Project database (MP-ID: mp-3296721, 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_Nd5Sb3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41343935
_cell_length_b   9.41346939
_cell_length_c   6.58761058
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99993905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Sb3Cl
_chemical_formula_sum   'Nd10 Sb6 Cl2'
_cell_volume   505.54155530
_cell_formula_units_Z   2
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  0.26906407  0.99999646  0.25000000  1.0
  Nd  Nd1  1  0.73093593  0.00000354  0.75000000  1.0
  Nd  Nd2  1  0.99999814  0.26907036  0.25000000  1.0
  Nd  Nd3  1  0.00000186  0.73092964  0.75000000  1.0
  Nd  Nd4  1  0.73094750  0.73095120  0.25000000  1.0
  Nd  Nd5  1  0.26905250  0.26904880  0.75000000  1.0
  Nd  Nd6  1  0.33331938  0.66667325  0.00000613  1.0
  Nd  Nd7  1  0.66668062  0.33332675  0.99999387  1.0
  Nd  Nd8  1  0.66668062  0.33332675  0.50000613  1.0
  Nd  Nd9  1  0.33331938  0.66667325  0.49999387  1.0
  Sb  Sb10  1  0.61476314  0.00000403  0.25000000  1.0
  Sb  Sb11  1  0.38523686  0.99999597  0.75000000  1.0
  Sb  Sb12  1  0.00000749  0.61475910  0.25000000  1.0
  Sb  Sb13  1  0.99999251  0.38524090  0.75000000  1.0
  Sb  Sb14  1  0.38522227  0.38522671  0.25000000  1.0
  Sb  Sb15  1  0.61477773  0.61477329  0.75000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

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