NdVSb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673854 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

NdVSb3

MP-ID

mp-673854

Elements

Sites

Density

7.2859

g/cm³

Volume

510.94

Å³

Cell a

6.2449

Cell b

7.9390

Cell c

10.3060

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
17.21	5.1530	4.5	(0,0,2)
20.55	4.3223	1.9	(0,1,2)
22.40	3.9695	3.7	(0,2,0)
25.94	3.4353	4.2	(0,0,3)
28.01	3.1859	1.4	(1,2,1)
28.38	3.1446	3.1	(0,2,2)
28.59	3.1224	12.3	(2,0,0)
31.79	2.8145	100.0	(1,1,3)
31.86	2.8086	31.6	(1,2,2)
32.00	2.7967	45.3	(2,1,1)
34.53	2.5976	8.9	(0,2,3)
35.01	2.5632	41.0	(0,3,1)
35.47	2.5311	2.9	(2,1,2)
36.62	2.4542	51.4	(2,2,0)
36.67	2.4507	10.2	(0,1,4)
37.95	2.3712	3.6	(1,3,1)
38.23	2.3540	1.6	(0,3,2)
38.98	2.3106	6.9	(2,0,3)
40.97	2.2027	1.1	(1,3,2)
43.93	2.0612	1.2	(0,0,5)
44.35	2.0423	12.0	(1,2,4)
45.42	1.9969	4.1	(2,2,3)
45.46	1.9951	1.5	(0,1,5)
45.65	1.9874	4.9	(1,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.40886

eV/atom

Energy/atom

-24.53417

eV/atom

Energy above Hull

0.2369

eV/atom

Uncorrected Energy

-5.5394

eV/atom

Volume/atom

25.55

Å³

c/a Ratio

1.6503

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1082

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.6980

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3608

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.016

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.416

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.600

Related Tasks

Related computation task IDs (2)

aaacbxvb aaadzyjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673854

Reference Citation

The crystal structure and related material properties of NdVSb3 were obtained from the Materials Project database (MP-ID: mp-673854, 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_NdVSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24485500
_cell_length_b   7.93895200
_cell_length_c   10.30595300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdVSb3
_chemical_formula_sum   'Nd4 V4 Sb12'
_cell_volume   510.94445762
_cell_formula_units_Z   4
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  0.75000000  0.41227300  0.25168600  1.0
  Nd  Nd1  1  0.75000000  0.91227300  0.74831400  1.0
  Nd  Nd2  1  0.25000000  0.58772700  0.74831400  1.0
  Nd  Nd3  1  0.25000000  0.08772700  0.25168600  1.0
  V  V4  1  0.50000000  0.75000000  0.45446300  1.0
  V  V5  1  0.50000000  0.25000000  0.54553700  1.0
  V  V6  1  0.00000000  0.75000000  0.45446300  1.0
  V  V7  1  0.00000000  0.25000000  0.54553700  1.0
  Sb  Sb8  1  0.00000000  0.75000000  0.19103800  1.0
  Sb  Sb9  1  0.25000000  0.43667700  0.07815600  1.0
  Sb  Sb10  1  0.25000000  0.46629600  0.41019200  1.0
  Sb  Sb11  1  0.50000000  0.75000000  0.19103800  1.0
  Sb  Sb12  1  0.50000000  0.25000000  0.80896200  1.0
  Sb  Sb13  1  0.75000000  0.53370400  0.58980800  1.0
  Sb  Sb14  1  0.75000000  0.56332300  0.92184400  1.0
  Sb  Sb15  1  0.75000000  0.03370400  0.41019200  1.0
  Sb  Sb16  1  0.75000000  0.06332300  0.07815600  1.0
  Sb  Sb17  1  0.00000000  0.25000000  0.80896200  1.0
  Sb  Sb18  1  0.25000000  0.93667700  0.92184400  1.0
  Sb  Sb19  1  0.25000000  0.96629600  0.58980800  1.0

Get direct link