Nb2GeC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078811 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nb2GeC

MP-ID

mp-1078811

Elements

Sites

Density

7.7420

g/cm³

Volume

116.02

Å³

Cell a

3.2786

Cell b

3.2786

Cell c

12.4632

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 18)

2θ	d (Å)	I	hkl
28.65	3.1158	1.8	(0,0,0,4)
31.51	2.8393	24.9	(1,0,-1,0)
32.34	2.7684	2.3	(1,0,-1,1)
38.40	2.3442	100.0	(1,0,-1,3)
43.10	2.0987	2.2	(1,0,-1,4)
43.57	2.0772	13.1	(0,0,0,6)
48.60	1.8732	1.1	(1,0,-1,5)
54.75	1.6765	12.1	(1,0,-1,6)
56.10	1.6393	23.6	(2,-1,-1,0)
61.47	1.5084	2.5	(1,0,-1,7)
64.20	1.4508	1.1	(2,-1,-1,4)
65.78	1.4197	3.0	(2,0,-2,0)
70.04	1.3434	16.3	(2,0,-2,3)
73.61	1.2868	10.8	(2,-1,-1,6)
73.61	1.2868	5.4	(1,1,-2,6)
76.54	1.2447	9.9	(1,0,-1,9)
82.26	1.1721	3.6	(2,0,-2,6)
86.10	1.1293	1.3	(2,-1,-1,8)

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Energy Properties

Formation Energy/atom

-0.50880

eV/atom

Energy/atom

-9.02295

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8749

eV/atom

Volume/atom

14.50

Å³

c/a Ratio

3.8014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

0.3767

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.820%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3899

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.435

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Interstitial Alloy

Matrix Element

Nb · 0.500

Related Tasks

Related computation task IDs (5)

aaadomlq aaadvwne aaaembfr aaaesqgi aaafbjvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078811

Reference Citation

The crystal structure and related material properties of Nb2GeC were obtained from the Materials Project database (MP-ID: mp-1078811, 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_Nb2GeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27858003
_cell_length_b   3.27858003
_cell_length_c   12.46320927
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000133
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GeC
_chemical_formula_sum   'Nb4 Ge2 C2'
_cell_volume   116.01979417
_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  0.33333300  0.66666700  0.40609408  1.0
  Nb  Nb1  1  0.66666700  0.33333300  0.59399554  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.90598067  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.09395983  1.0
  Ge  Ge4  1  0.66666700  0.33333300  0.25000370  1.0
  Ge  Ge5  1  0.33333300  0.66666700  0.74995932  1.0
  C  C6  1  0.00000000  -0.00000000  0.50004820  1.0
  C  C7  1  0.00000000  -0.00000000  -0.00004133  1.0

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