Nb4V4GaSi3

High-Entropy Materials HEA

MP-ID: mp-3293583 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Nb4V4GaSi3

MP-ID

mp-3293583

Elements

Sites

Density

6.7629

g/cm³

Volume

179.09

Å³

Cell a

3.3894

Cell b

6.6060

Cell c

7.9985

α Angle

89.77

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
11.06	7.9984	5.5	(0,0,1)
13.40	6.6060	3.5	(0,1,0)
17.38	5.1033	9.4	(0,1,1)
17.45	5.0835	1.9	(0,1,-1)
22.23	3.9992	8.4	(0,0,2)
26.00	3.4271	1.8	(0,1,2)
26.29	3.3894	1.4	(1,0,0)
26.99	3.3030	13.9	(0,2,0)
28.60	3.1208	22.1	(1,0,1)
29.21	3.0572	14.2	(0,2,1)
29.30	3.0487	4.6	(0,2,-1)
29.62	3.0156	3.0	(1,1,0)
31.69	2.8234	1.8	(1,1,1)
31.73	2.8201	2.3	(1,1,-1)
33.61	2.6661	1.3	(0,0,3)
34.69	2.5857	2.0	(1,0,2)
35.17	2.5517	8.4	(0,2,2)
35.31	2.5418	7.0	(0,2,-2)
36.29	2.4758	46.7	(0,1,3)
36.39	2.4690	59.5	(0,1,-3)
37.31	2.4099	87.7	(1,1,2)
37.38	2.4057	100.0	(1,1,-2)
38.04	2.3655	93.9	(1,2,0)
39.70	2.2701	74.3	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.61532

eV/atom

Energy/atom

-16.70354

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7035

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

2.3599

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.6833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1264

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.723

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293583

Reference Citation

The crystal structure and related material properties of Nb4V4GaSi3 were obtained from the Materials Project database (MP-ID: mp-3293583, 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_Nb4V4GaSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38938793
_cell_length_b   6.60600891
_cell_length_c   7.99846718
_cell_angle_alpha   89.77366320
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4V4GaSi3
_chemical_formula_sum   'Nb4 V4 Ga1 Si3'
_cell_volume   179.08689746
_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
  Nb  Nb0  1  0.25000000  0.04680364  0.83020981  1.0
  Nb  Nb1  1  0.25000000  0.54842850  0.67292266  1.0
  Nb  Nb2  1  0.75000000  0.95631395  0.16288872  1.0
  Nb  Nb3  1  0.75000000  0.44175639  0.33022528  1.0
  V  V4  1  0.25000000  0.13179848  0.44017647  1.0
  V  V5  1  0.25000000  0.62630460  0.05857876  1.0
  V  V6  1  0.75000000  0.87655165  0.56587926  1.0
  V  V7  1  0.75000000  0.37257073  0.93844113  1.0
  Ga  Ga8  1  0.25000000  0.75014425  0.36236905  1.0
  Si  Si9  1  0.25000000  0.25126631  0.13643002  1.0
  Si  Si10  1  0.75000000  0.25008754  0.63865065  1.0
  Si  Si11  1  0.75000000  0.74797397  0.86323119  1.0

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