Nb2SiH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201033 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Nb2SiH

MP-ID

mp-3201033

Elements

Sites

Density

6.9699

g/cm³

Volume

102.40

Å³

Cell a

5.1378

Cell b

5.1378

Cell c

5.1378

α Angle

105.13

β Angle

105.13

γ Angle

118.56

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
20.10	4.4168	1.4	(0,0,1)
20.10	4.4168	1.4	(1,-1,0)
28.58	3.1232	6.7	(1,-1,-1)
28.58	3.1232	6.7	(1,-1,1)
34.16	2.6245	25.2	(1,1,-1)
36.43	2.4660	100.0	(1,0,1)
36.43	2.4660	33.3	(1,-2,1)
39.96	2.2563	13.9	(1,1,0)
40.86	2.2084	3.5	(0,0,2)
40.86	2.2084	3.5	(2,-2,0)
45.12	2.0093	27.4	(2,0,0)
45.94	1.9753	6.2	(1,-1,-2)
45.94	1.9753	18.7	(2,-2,1)
58.48	1.5782	7.3	(2,0,1)
62.65	1.4828	26.3	(2,1,0)
63.15	1.4723	4.2	(0,0,3)
63.15	1.4723	4.2	(3,-3,0)
63.96	1.4556	18.6	(2,-1,2)
63.96	1.4556	6.2	(2,-3,2)
67.00	1.3967	2.3	(1,-1,3)
70.12	1.3420	3.5	(1,-3,-1)
70.12	1.3420	3.5	(3,-1,1)
71.96	1.3123	5.1	(2,2,-2)
73.80	1.2840	4.7	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.57576

eV/atom

Energy/atom

-16.00001

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0000

eV/atom

Volume/atom

12.80

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

0.250

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

0.6225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2487

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.000

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

Interstitial Alloy

Matrix Element

Nb · 0.500

Related Tasks

Related computation task IDs (1)

aaahadgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201033

Reference Citation

The crystal structure and related material properties of Nb2SiH were obtained from the Materials Project database (MP-ID: mp-3201033, 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_Nb2SiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13776133
_cell_length_b   5.13776143
_cell_length_c   5.13776160
_cell_angle_alpha   105.12639817
_cell_angle_beta   105.12640704
_cell_angle_gamma   118.56146091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiH
_chemical_formula_sum   'Nb4 Si2 H2'
_cell_volume   102.40098728
_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  0.16679548  0.66679548  0.83359196  1.0
  Nb  Nb1  1  0.83320452  0.33320452  0.16640804  1.0
  Nb  Nb2  1  0.33320452  0.16679548  0.50000000  1.0
  Nb  Nb3  1  0.66679548  0.83320452  0.50000000  1.0
  Si  Si4  1  0.25000000  0.25000000  0.00000000  1.0
  Si  Si5  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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