Mg6NbC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016630 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbC

MP-ID

mp-1016630

Elements

Sites

Density

2.7638

g/cm³

Volume

150.65

Å³

Cell a

6.5706

Cell b

6.5706

Cell c

4.5597

α Angle

90.00

β Angle

90.00

γ Angle

130.07

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
14.87	5.9565	33.2	(1,-1,0)
17.64	5.0285	73.4	(1,0,0)
19.47	4.5597	14.0	(0,0,1)
24.59	3.6206	9.0	(1,-1,1)
26.39	3.3778	68.8	(1,0,1)
27.63	3.2289	27.2	(2,-1,0)
30.00	2.9783	5.8	(2,-2,0)
32.28	2.7735	3.8	(1,1,0)
34.02	2.6351	50.0	(2,-1,1)
35.71	2.5143	51.1	(2,0,0)
36.02	2.4935	100.0	(2,-2,1)
37.97	2.3695	4.7	(1,1,1)
39.53	2.2798	47.6	(0,0,2)
40.99	2.2017	100.0	(2,0,1)
41.24	2.1892	19.9	(3,-2,0)
42.45	2.1292	4.4	(1,-1,2)
43.59	2.0764	14.6	(1,0,2)
44.65	2.0297	1.4	(3,-1,0)
45.99	1.9735	12.6	(3,-2,1)
48.91	1.8624	11.0	(2,-1,2)
49.13	1.8543	5.2	(3,-1,1)
49.91	1.8271	5.2	(2,1,0)
50.11	1.8204	3.3	(3,-3,1)
50.41	1.8103	2.6	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.66784

eV/atom

Energy/atom

-2.97155

eV/atom

Energy above Hull

0.7924

eV/atom

Uncorrected Energy

-2.9716

eV/atom

Volume/atom

18.83

Å³

c/a Ratio

0.6940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0253

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006810

μB/Å³

Elastic Properties

Elastic data not available

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

Related Tasks

Related computation task IDs (1)

aaaeflec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016630

Reference Citation

The crystal structure and related material properties of Mg6NbC were obtained from the Materials Project database (MP-ID: mp-1016630, 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   6.57054797
_cell_length_b   6.57054797
_cell_length_c   4.55968900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   130.06504390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbC
_chemical_formula_sum   'Mg6 Nb1 C1'
_cell_volume   150.65314249
_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  0.30816700  0.20097500  0.50000000  1.0
  Mg  Mg1  1  0.79902500  0.69183300  0.50000000  1.0
  Mg  Mg2  1  0.16593100  0.33892600  0.00000000  1.0
  Mg  Mg3  1  0.66107400  0.83406900  0.00000000  1.0
  Mg  Mg4  1  0.66338600  0.33661400  0.00000000  1.0
  Mg  Mg5  1  0.19837700  0.80162300  0.00000000  1.0
  Nb  Nb6  1  0.81130900  0.18869100  0.50000000  1.0
  C  C7  1  0.39273500  0.60726500  0.50000000  1.0

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