Nb3VNi2C

高熵材料 HEA

MP-ID: mp-3293480 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Nb3VNi2C

MP-ID

mp-3293480

Elements

Sites

Density

8.0310

g/cm³

Volume

379.67

Å³

Cell a

8.1278

Cell b

8.1278

Cell c

8.1278

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

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
25.71	3.4657	3.3	(2,1,0)
31.12	2.8736	10.0	(2,2,0)
34.00	2.6370	11.3	(2,0,-1)
34.00	2.6370	11.3	(3,2,2)
38.36	2.3463	19.7	(1,1,-2)
38.36	2.3463	39.4	(2,-1,-1)
40.79	2.2121	100.0	(3,0,0)
40.79	2.2121	39.4	(1,3,3)
44.59	2.0320	4.7	(2,0,-2)
44.59	2.0320	23.4	(2,-2,0)
47.46	1.9158	5.3	(3,0,-1)
47.46	1.9158	7.5	(3,-1,0)
52.83	1.7329	2.2	(2,2,-2)
52.83	1.7329	4.5	(2,-2,2)
57.24	1.6096	3.2	(3,0,-2)
57.24	1.6096	8.1	(5,2,2)
57.24	1.6096	2.8	(0,4,3)
62.02	1.4965	2.1	(2,-2,3)
66.59	1.4043	1.0	(2,2,-3)
66.59	1.4043	4.1	(5,2,0)
66.59	1.4043	7.1	(5,0,2)
69.37	1.3546	6.9	(3,0,-3)
69.37	1.3546	24.4	(5,3,0)
69.37	1.3546	25.9	(6,3,3)

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Energy Properties

Formation Energy/atom

-0.36439

eV/atom

Energy/atom

-17.82189

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8219

eV/atom

Volume/atom

13.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7675

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.143

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

0.4668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.797%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3229

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293480

Reference Citation

The crystal structure and related material properties of Nb3VNi2C were obtained from the Materials Project database (MP-ID: mp-3293480, 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_Nb3VNi2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12782830
_cell_length_b   8.12782748
_cell_length_c   8.12782862
_cell_angle_alpha   60.00000747
_cell_angle_beta   60.00001081
_cell_angle_gamma   59.99999921
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3VNi2C
_chemical_formula_sum   'Nb12 V4 Ni8 C4'
_cell_volume   379.67202111
_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  0.68971638  0.31028362  0.31028362  1.0
  Nb  Nb1  1  0.93971638  0.93971638  0.56028362  1.0
  Nb  Nb2  1  0.68971638  0.68971638  0.31028362  1.0
  Nb  Nb3  1  0.68971638  0.31028362  0.68971638  1.0
  Nb  Nb4  1  0.31028362  0.68971638  0.31028362  1.0
  Nb  Nb5  1  0.56028362  0.93971638  0.56028362  1.0
  Nb  Nb6  1  0.56028362  0.93971638  0.93971638  1.0
  Nb  Nb7  1  0.93971638  0.56028362  0.56028362  1.0
  Nb  Nb8  1  0.93971638  0.56028362  0.93971638  1.0
  Nb  Nb9  1  0.31028362  0.31028362  0.68971638  1.0
  Nb  Nb10  1  0.56028362  0.56028362  0.93971638  1.0
  Nb  Nb11  1  0.31028362  0.68971638  0.68971638  1.0
  V  V12  1  0.12500000  0.12500000  0.12500000  1.0
  V  V13  1  0.62500000  0.12500000  0.12500000  1.0
  V  V14  1  0.12500000  0.12500000  0.62500000  1.0
  V  V15  1  0.12500000  0.62500000  0.12500000  1.0
  Ni  Ni16  1  0.92397039  0.92397039  0.22809082  1.0
  Ni  Ni17  1  0.32602961  0.32602961  0.32602961  1.0
  Ni  Ni18  1  0.22809082  0.92397039  0.92397039  1.0
  Ni  Ni19  1  0.32602961  0.02190918  0.32602961  1.0
  Ni  Ni20  1  0.02190918  0.32602961  0.32602961  1.0
  Ni  Ni21  1  0.32602961  0.32602961  0.02190918  1.0
  Ni  Ni22  1  0.92397039  0.92397039  0.92397039  1.0
  Ni  Ni23  1  0.92397039  0.22809082  0.92397039  1.0
  C  C24  1  0.62500000  0.62500000  0.62500000  1.0
  C  C25  1  0.62500000  0.62500000  0.12500000  1.0
  C  C26  1  0.12500000  0.62500000  0.62500000  1.0
  C  C27  1  0.62500000  0.12500000  0.62500000  1.0

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