Mg6NiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021906 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NiC

MP-ID

mp-1021906

Elements

Sites

Density

2.4955

g/cm³

Volume

288.17

Å³

Cell a

3.6688

Cell b

7.5016

Cell c

10.4707

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
14.53	6.0981	79.2	(0,1,1)
16.94	5.2353	10.6	(0,0,2)
23.72	3.7508	15.4	(0,2,0)
24.26	3.6688	10.5	(1,0,0)
28.20	3.1645	25.2	(0,1,3)
29.29	3.0490	14.2	(0,2,2)
29.74	3.0045	34.5	(1,0,2)
34.19	2.6227	9.6	(1,2,0)
34.26	2.6177	12.5	(0,0,4)
36.96	2.4321	32.8	(0,3,1)
37.53	2.3962	82.8	(1,1,3)
38.39	2.3449	100.0	(1,2,2)
42.09	2.1466	13.3	(0,2,4)
42.42	2.1309	5.8	(1,0,4)
44.58	2.0327	14.1	(0,3,3)
44.70	2.0272	28.8	(1,3,1)
44.94	2.0170	7.8	(0,1,5)
48.54	1.8754	6.2	(0,4,0)
49.18	1.8528	8.3	(1,2,4)
49.70	1.8344	26.0	(2,0,0)
51.72	1.7675	20.7	(1,1,5)
51.78	1.7655	2.4	(0,4,2)
52.06	1.7566	5.7	(2,1,1)
52.43	1.7451	6.8	(0,0,6)

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Energy Properties

Formation Energy/atom

0.29010

eV/atom

Energy/atom

-2.80914

eV/atom

Energy above Hull

0.3475

eV/atom

Uncorrected Energy

-2.8091

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

2.8540

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

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

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

0.3617

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.512%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4293

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.438

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)

aaacgeao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021906

Reference Citation

The crystal structure and related material properties of Mg6NiC were obtained from the Materials Project database (MP-ID: mp-1021906, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg6NiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66877000
_cell_length_b   7.50160400
_cell_length_c   10.47064600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiC
_chemical_formula_sum   'Mg12 Ni2 C2'
_cell_volume   288.16955613
_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  0.00000000  0.67826100  0.10893600  1.0
  Mg  Mg1  1  0.00000000  0.32173900  0.10893600  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.84811000  1.0
  Mg  Mg3  1  0.50000000  0.81766100  0.84077800  1.0
  Mg  Mg4  1  0.50000000  0.18233900  0.84077800  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.62617400  1.0
  Mg  Mg6  1  0.00000000  0.17826100  0.60893600  1.0
  Mg  Mg7  1  0.00000000  0.82173900  0.60893600  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.34811000  1.0
  Mg  Mg9  1  0.50000000  0.31766100  0.34077800  1.0
  Mg  Mg10  1  0.50000000  0.68233900  0.34077800  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.12617400  1.0
  Ni  Ni12  1  0.00000000  0.50000000  0.46673400  1.0
  Ni  Ni13  1  0.00000000  0.00000000  0.96673400  1.0
  C  C14  1  0.50000000  0.50000000  0.15955600  1.0
  C  C15  1  0.50000000  0.00000000  0.65955600  1.0

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