Mg6NbCo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022047 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbCo

MP-ID

mp-1022047

Elements

Sites

Density

3.2249

g/cm³

Volume

306.55

Å³

Cell a

4.8189

Cell b

5.7980

Cell c

10.9718

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.16	5.4859	49.4	(0,0,2)
17.30	5.1263	6.6	(0,1,1)
18.41	4.8189	30.5	(1,0,0)
24.59	3.6205	24.6	(1,0,2)
25.37	3.5111	6.5	(1,1,1)
28.86	3.0933	1.8	(0,1,3)
30.84	2.8990	8.5	(0,2,0)
32.65	2.7429	13.2	(0,0,4)
34.45	2.6031	4.9	(1,1,3)
35.01	2.5631	42.7	(0,2,2)
36.16	2.4841	11.0	(1,2,0)
37.32	2.4095	43.4	(2,0,0)
37.74	2.3838	73.1	(1,0,4)
39.84	2.2629	100.0	(1,2,2)
40.91	2.2061	9.2	(2,0,2)
41.41	2.1806	1.4	(2,1,1)
44.13	2.0523	1.9	(0,1,5)
45.53	1.9924	4.3	(0,2,4)
48.19	1.8882	1.5	(1,1,5)
49.17	1.8530	4.4	(2,2,0)
49.50	1.8413	10.8	(1,2,4)
49.87	1.8286	1.5	(0,0,6)
50.41	1.8102	7.4	(2,0,4)
52.10	1.7556	26.2	(2,2,2)

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Energy Properties

Formation Energy/atom

0.27006

eV/atom

Energy/atom

-3.10713

eV/atom

Energy above Hull

0.3097

eV/atom

Uncorrected Energy

-3.1071

eV/atom

Volume/atom

19.16

Å³

c/a Ratio

2.2768

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3734

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004480

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

0.000

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

0.5426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.692%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1989

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.169

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)

aaacgeem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022047

Reference Citation

The crystal structure and related material properties of Mg6NbCo were obtained from the Materials Project database (MP-ID: mp-1022047, 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_Mg6NbCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81889500
_cell_length_b   5.79800000
_cell_length_c   10.97176800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbCo
_chemical_formula_sum   'Mg12 Nb2 Co2'
_cell_volume   306.55068455
_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
  Mg  Mg0  1  0.50000000  0.25124900  0.42687400  1.0
  Mg  Mg1  1  0.50000000  0.74875100  0.42687400  1.0
  Mg  Mg2  1  0.00000000  0.74947600  0.08414500  1.0
  Mg  Mg3  1  0.00000000  0.25052400  0.08414500  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.30727000  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32699500  1.0
  Mg  Mg6  1  0.50000000  0.75124900  0.92687400  1.0
  Mg  Mg7  1  0.50000000  0.24875100  0.92687400  1.0
  Mg  Mg8  1  0.00000000  0.24947600  0.58414500  1.0
  Mg  Mg9  1  0.00000000  0.75052400  0.58414500  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.80727000  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82699500  1.0
  Nb  Nb12  1  0.50000000  0.50000000  0.17892400  1.0
  Nb  Nb13  1  0.50000000  0.00000000  0.67892400  1.0
  Co  Co14  1  0.50000000  0.00000000  0.16476900  1.0
  Co  Co15  1  0.50000000  0.50000000  0.66476900  1.0

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