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Nb2HC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201277 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula
Nb2HC
MP-ID
mp-3201277
Elements
3
Sites
4
Density
7.5617
g/cm³
Volume
43.66
ų
Cell a
5.4327
Å
Cell b
5.4327
Å
Cell c
5.4327
Å
α Angle
33.57
°
β Angle
33.57
°
γ Angle
33.57
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
17.31 5.1218 2.7 (1,1,1)
35.03 2.5616 40.0 (1,1,0)
35.03 2.5616 79.9 (1,0,1)
35.04 2.5609 39.7 (2,2,2)
40.67 2.2183 100.0 (2,1,1)
58.87 1.5687 21.5 (1,0,-1)
58.87 1.5687 10.7 (1,-1,0)
58.88 1.5684 10.6 (3,3,2)
58.88 1.5684 21.2 (3,2,3)
70.38 1.3378 10.3 (2,0,0)
70.38 1.3378 5.1 (0,2,0)
70.38 1.3377 10.2 (3,2,1)
70.38 1.3377 5.1 (3,1,2)
70.38 1.3377 15.3 (2,1,3)
70.39 1.3375 10.1 (4,3,3)
70.39 1.3375 5.0 (3,3,4)
74.01 1.2808 5.3 (2,2,0)
74.01 1.2808 10.5 (2,0,2)
74.04 1.2805 5.1 (4,4,4)
88.06 1.1091 3.4 (4,2,2)
88.06 1.1091 3.4 (2,4,2)
88.06 1.1091 3.4 (2,2,4)
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Energy Properties

Formation Energy/atom
-0.47792
eV/atom
Energy/atom
-16.19554
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.1955
eV/atom
Volume/atom
10.92
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
0.3880
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.709%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4068
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Interstitial Alloy
Matrix Element
Nb · 0.500

Related Tasks

Related computation task IDs (1)
aaahadqb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3201277
Reference Citation

The crystal structure and related material properties of Nb2HC were obtained from the Materials Project database (MP-ID: mp-3201277, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Nb2HC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43271161
_cell_length_b   5.43271144
_cell_length_c   5.43271081
_cell_angle_alpha   33.56707513
_cell_angle_beta   33.56707585
_cell_angle_gamma   33.56706875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HC
_chemical_formula_sum   'Nb2 H1 C1'
_cell_volume   43.66294868
_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  0.24772530  0.24772530  0.24772530  1.0
  Nb  Nb1  1  0.75227470  0.75227470  0.75227470  1.0
  H  H2  1  0.00000000  0.00000000  0.00000000  1.0
  C  C3  1  0.50000000  0.50000000  0.50000000  1.0
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