Basic Information
Formula
Mg6NiC
MP-ID
mp-1021900
Elements
3
Sites
8
Density
2.5682
g/cm³
Volume
140.01
ų
Cell a
6.1017
Å
Cell b
8.2330
Å
Cell c
3.7757
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
132.43
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.58 | 6.0771 | 91.4 | (1,-1,0) |
| 19.71 | 4.5039 | 8.1 | (1,0,0) |
| 21.59 | 4.1165 | 13.1 | (1,-2,0) |
| 23.56 | 3.7757 | 3.2 | (0,0,1) |
| 27.82 | 3.2071 | 51.4 | (1,-1,1) |
| 29.39 | 3.0386 | 12.4 | (2,-2,0) |
| 34.15 | 2.6252 | 62.3 | (2,-3,0) |
| 38.01 | 2.3672 | 94.8 | (2,-2,1) |
| 38.01 | 2.3672 | 94.8 | (0,2,1) |
| 39.89 | 2.2598 | 100.0 | (2,-1,1) |
| 40.04 | 2.2520 | 31.8 | (2,0,0) |
| 43.99 | 2.0583 | 24.7 | (2,-4,0) |
| 44.74 | 2.0257 | 5.3 | (3,-3,0) |
| 44.74 | 2.0257 | 5.3 | (0,3,0) |
| 46.98 | 1.9341 | 4.6 | (2,0,1) |
| 48.20 | 1.8879 | 36.2 | (0,0,2) |
| 48.64 | 1.8720 | 2.3 | (3,-4,0) |
| 50.50 | 1.8072 | 9.1 | (2,-4,1) |
| 50.63 | 1.8029 | 7.5 | (1,-1,2) |
| 51.17 | 1.7850 | 11.5 | (3,-3,1) |
| 51.96 | 1.7599 | 9.5 | (3,-1,0) |
| 52.26 | 1.7505 | 2.3 | (3,-2,1) |
| 52.56 | 1.7411 | 1.0 | (1,0,2) |
| 53.39 | 1.7160 | 1.8 | (1,-2,2) |
Energy Properties
Formation Energy/atom
0.31559
eV/atom
Energy/atom
-2.78366
eV/atom
Energy above Hull
0.3730
eV/atom
Uncorrected Energy
-2.7837
eV/atom
Volume/atom
17.50
ų
c/a Ratio
0.6188
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.125
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
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021900
Reference Citation
The crystal structure and related material properties of Mg6NiC were obtained from the Materials Project database (MP-ID: mp-1021900, 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_Mg6NiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10169859
_cell_length_b 8.23300180
_cell_length_c 3.77573488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.42685412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NiC
_chemical_formula_sum 'Mg6 Ni1 C1'
_cell_volume 140.00667251
_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 0.78880425 0.39456352 0.25000000 1.0
Mg Mg1 1 0.78880425 0.89423973 0.25000000 1.0
Mg Mg2 1 0.27064051 0.06237252 0.75000000 1.0
Mg Mg3 1 0.27064051 0.70826899 0.75000000 1.0
Mg Mg4 1 0.91711590 0.20855845 0.75000000 1.0
Mg Mg5 1 0.67917971 0.58959036 0.75000000 1.0
Ni Ni6 1 0.28442460 0.39221180 0.25000000 1.0
C C7 1 0.00039026 0.75019463 0.25000000 1.0
