Nb2GaH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200936 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Nb2GaH

MP-ID

mp-3200936

Elements

Sites

Density

7.9154

g/cm³

Volume

107.64

Å³

Cell a

5.2175

Cell b

5.2175

Cell c

5.2175

α Angle

105.54

β Angle

105.54

γ Angle

117.65

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.89	4.4641	2.7	(0,0,1)
33.17	2.7006	15.9	(1,1,-1)
35.89	2.5021	100.0	(1,0,1)
35.89	2.5021	60.0	(1,0,-2)
38.98	2.3107	35.2	(1,1,0)
38.98	2.3107	11.7	(1,1,-2)
40.41	2.2321	17.4	(0,0,2)
44.13	2.0521	27.0	(2,0,0)
44.13	2.0521	27.0	(2,0,-2)
45.43	1.9964	57.1	(1,-1,2)
61.04	1.5180	4.1	(1,2,0)
61.04	1.5180	12.3	(2,1,0)
61.04	1.5180	16.4	(3,0,-1)
62.41	1.4880	5.0	(0,0,3)
63.11	1.4731	17.8	(2,-1,2)
63.11	1.4731	5.9	(2,-1,-3)
66.20	1.4117	2.4	(1,-1,3)
66.20	1.4117	7.1	(1,-1,-3)
68.91	1.3627	9.5	(3,-1,1)
68.91	1.3627	4.7	(1,-3,3)
68.91	1.3627	4.7	(3,-1,-3)
69.63	1.3503	9.1	(2,2,-2)
72.53	1.3033	7.9	(1,1,2)
72.53	1.3033	7.9	(2,-4,1)

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Energy Properties

Formation Energy/atom

-0.39757

eV/atom

Energy/atom

-16.48908

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4891

eV/atom

Volume/atom

13.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

16.3670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.137%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2450

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.768

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.500

Related Tasks

Related computation task IDs (1)

aaahadcy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200936

Reference Citation

The crystal structure and related material properties of Nb2GaH were obtained from the Materials Project database (MP-ID: mp-3200936, 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_Nb2GaH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21744652
_cell_length_b   5.21744723
_cell_length_c   5.21744641
_cell_angle_alpha   105.54093451
_cell_angle_beta   105.54092554
_cell_angle_gamma   117.65499387
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GaH
_chemical_formula_sum   'Nb4 Ga2 H2'
_cell_volume   107.63826966
_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
  Nb  Nb0  1  0.16200685  0.66200685  0.82401370  1.0
  Nb  Nb1  1  0.83799315  0.33799315  0.17598630  1.0
  Nb  Nb2  1  0.33799315  0.16200685  0.50000000  1.0
  Nb  Nb3  1  0.66200685  0.83799315  0.50000000  1.0
  Ga  Ga4  1  0.25000000  0.25000000  0.00000000  1.0
  Ga  Ga5  1  0.75000000  0.75000000  0.00000000  1.0
  H  H6  1  0.75000000  0.25000000  0.50000000  1.0
  H  H7  1  0.25000000  0.75000000  0.50000000  1.0

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