Mg6NbC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016601 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbC

MP-ID

mp-1016601

Elements

Sites

Density

2.4777

g/cm³

Volume

168.05

Å³

Cell a

6.2474

Cell b

6.2474

Cell c

4.4112

α Angle

90.00

β Angle

90.00

γ Angle

102.56

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.53	6.0979	71.4	(1,0,0)
18.20	4.8743	31.2	(1,-1,0)
20.13	4.4112	16.5	(0,0,1)
22.76	3.9078	8.8	(1,1,0)
24.91	3.5741	24.9	(1,0,1)
27.27	3.2707	1.2	(1,-1,1)
29.29	3.0489	14.6	(2,0,0)
29.78	3.0005	14.4	(2,-1,0)
30.56	2.9251	15.0	(1,1,1)
35.67	2.5169	21.1	(2,1,0)
35.80	2.5081	100.0	(2,0,1)
36.21	2.4810	34.2	(2,-1,1)
36.88	2.4372	25.0	(2,-2,0)
40.92	2.2056	24.8	(0,0,2)
41.30	2.1861	4.5	(2,1,1)
42.37	2.1332	2.5	(2,-2,1)
43.64	2.0741	8.0	(1,0,2)
44.58	2.0326	5.1	(3,0,0)
45.12	2.0095	5.3	(1,-1,2)
46.48	1.9539	10.9	(2,2,0)
47.33	1.9208	2.2	(1,1,2)
48.10	1.8918	7.6	(3,-2,0)
48.63	1.8724	5.0	(3,-1,1)
49.37	1.8461	3.4	(3,0,1)

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Energy Properties

Formation Energy/atom

0.32041

eV/atom

Energy/atom

-3.31898

eV/atom

Energy above Hull

0.4450

eV/atom

Uncorrected Energy

-3.3190

eV/atom

Volume/atom

21.01

Å³

c/a Ratio

0.7061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000640

μB/Å³

Elastic Properties

K_VRH

44.097

GPa

G_VRH

24.745

GPa

Young's Modulus E

62.537

GPa

Poisson Ratio ν

0.264

Pugh Ratio K/G

1.782

Vickers Hardness Est.

3.647

GPa

Ductility

Brittle

Anisotropy

1.058

Lame λ

27.600

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.4327

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.379%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4076

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0580

Homogeneous Poisson ν

0.2640

Debye Temperature

379.1

Sound Velocity

3,514.1

m/s

Homogeneity

0.2640

Related Tasks

Related computation task IDs (1)

aaadbglq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016601

Reference Citation

The crystal structure and related material properties of Mg6NbC were obtained from the Materials Project database (MP-ID: mp-1016601, 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_Mg6NbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24738055
_cell_length_b   6.24738055
_cell_length_c   4.41119000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.56076385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbC
_chemical_formula_sum   'Mg6 Nb1 C1'
_cell_volume   168.04702728
_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
  Mg  Mg0  1  0.79022100  0.59655300  0.00000000  1.0
  Mg  Mg1  1  0.40344700  0.20977900  0.00000000  1.0
  Mg  Mg2  1  0.29530800  0.70469200  0.00000000  1.0
  Mg  Mg3  1  0.57920300  0.87847700  0.50000000  1.0
  Mg  Mg4  1  0.12152300  0.42079700  0.50000000  1.0
  Mg  Mg5  1  0.08310800  0.91689200  0.50000000  1.0
  Nb  Nb6  1  0.87063800  0.12936200  0.00000000  1.0
  C  C7  1  0.85655100  0.14344900  0.50000000  1.0

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