Nb3V2NiC

High-Entropy Materials HEA

MP-ID: mp-3292643 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Nb3V2NiC

MP-ID

mp-3292643

Elements

Sites

Density

7.6294

g/cm³

Volume

392.91

Å³

Cell a

8.2212

Cell b

8.2212

Cell c

8.2212

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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
13.19	6.7126	1.2	(1,0,0)
25.41	3.5055	1.5	(2,1,0)
30.76	2.9066	7.6	(2,2,0)
33.60	2.6673	17.5	(2,0,-1)
37.91	2.3733	44.4	(3,1,0)
40.31	2.2375	100.0	(3,0,0)
44.06	2.0553	24.6	(2,0,-2)
46.89	1.9378	7.0	(3,0,-1)
52.19	1.7528	3.7	(4,2,0)
56.53	1.6280	9.1	(3,0,-2)
61.24	1.5136	2.3	(0,4,-1)
61.24	1.5136	2.9	(3,2,-2)
65.74	1.4204	8.8	(5,2,0)
68.48	1.3702	25.9	(0,3,-3)
68.48	1.3702	14.5	(3,0,-3)
70.09	1.3425	8.5	(4,1,-2)
74.33	1.2762	2.0	(1,5,-1)
74.85	1.2686	1.5	(2,5,-1)
76.93	1.2394	1.1	(1,0,-5)
82.56	1.1685	15.1	(4,0,-3)
82.56	1.1685	1.8	(6,3,0)
85.10	1.1401	4.4	(2,-1,-5)
86.61	1.1240	4.0	(5,-2,0)
87.12	1.1188	2.2	(0,6,0)

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Energy Properties

Formation Energy/atom

-0.32343

eV/atom

Energy/atom

-18.08205

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0821

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0334

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.5001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.608%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3277

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.102

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292643

Reference Citation

The crystal structure and related material properties of Nb3V2NiC were obtained from the Materials Project database (MP-ID: mp-3292643, 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_Nb3V2NiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22119336
_cell_length_b   8.22119391
_cell_length_c   8.22119389
_cell_angle_alpha   60.00000009
_cell_angle_beta   59.99999787
_cell_angle_gamma   59.99999850
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3V2NiC
_chemical_formula_sum   'Nb12 V8 Ni4 C4'
_cell_volume   392.90688207
_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
  Nb  Nb0  1  0.80831484  0.80831484  0.19168516  1.0
  Nb  Nb1  1  0.19168516  0.19168516  0.80831484  1.0
  Nb  Nb2  1  0.80831484  0.19168516  0.80831484  1.0
  Nb  Nb3  1  0.19168516  0.80831484  0.19168516  1.0
  Nb  Nb4  1  0.19168516  0.80831484  0.80831484  1.0
  Nb  Nb5  1  0.80831484  0.19168516  0.19168516  1.0
  Nb  Nb6  1  0.44091762  0.44091762  0.05908238  1.0
  Nb  Nb7  1  0.05908238  0.05908238  0.44091762  1.0
  Nb  Nb8  1  0.44091762  0.05908238  0.44091762  1.0
  Nb  Nb9  1  0.05908238  0.44091762  0.05908238  1.0
  Nb  Nb10  1  0.05908238  0.44091762  0.44091762  1.0
  Nb  Nb11  1  0.44091762  0.05908238  0.05908238  1.0
  V  V12  1  0.11188851  0.62937016  0.62937016  1.0
  V  V13  1  0.62937016  0.11188851  0.62937016  1.0
  V  V14  1  0.62937016  0.62937016  0.11188851  1.0
  V  V15  1  0.62937016  0.62937016  0.62937016  1.0
  V  V16  1  0.74117131  0.41961023  0.41961023  1.0
  V  V17  1  0.41961023  0.74117131  0.41961023  1.0
  V  V18  1  0.41961023  0.41961023  0.74117131  1.0
  V  V19  1  0.41961023  0.41961023  0.41961023  1.0
  Ni  Ni20  1  0.51357391  0.82880870  0.82880870  1.0
  Ni  Ni21  1  0.82880870  0.51357391  0.82880870  1.0
  Ni  Ni22  1  0.82880870  0.82880870  0.51357391  1.0
  Ni  Ni23  1  0.82880870  0.82880870  0.82880870  1.0
  C  C24  1  0.62181532  0.12606189  0.12606189  1.0
  C  C25  1  0.12606189  0.62181532  0.12606189  1.0
  C  C26  1  0.12606189  0.12606189  0.62181532  1.0
  C  C27  1  0.12606189  0.12606189  0.12606189  1.0

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