Mg14NiC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028369 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NiC

MP-ID

mp-1028369

Elements

Sites

Density

2.0512

g/cm³

Volume

332.70

Å³

Cell a

6.2362

Cell b

7.0057

Cell c

9.2044

α Angle

90.00

β Angle

90.00

γ Angle

124.17

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
9.61	9.2044	29.3	(0,0,1)
15.29	5.7961	6.6	(1,-1,0)
17.19	5.1595	4.1	(1,0,0)
18.09	4.9047	8.7	(1,-1,1)
19.29	4.6022	5.6	(0,0,2)
19.73	4.5007	14.2	(1,0,1)
24.70	3.6042	5.2	(1,-1,2)
25.43	3.5028	1.2	(1,-2,0)
25.94	3.4345	5.0	(1,0,2)
29.10	3.0681	2.4	(0,0,3)
30.54	2.9273	2.5	(2,-1,1)
30.54	2.9273	2.5	(1,1,1)
30.85	2.8981	4.2	(2,-2,0)
30.85	2.8981	4.2	(0,2,0)
33.03	2.7117	7.8	(1,-1,3)
34.00	2.6371	6.9	(1,0,3)
34.78	2.5798	21.6	(2,0,0)
35.00	2.5640	17.0	(2,-1,2)
36.16	2.4840	4.1	(2,0,1)
36.64	2.4524	100.0	(2,-2,2)
39.03	2.3080	4.3	(1,-2,3)
39.15	2.3011	15.3	(0,0,4)
39.57	2.2776	8.6	(2,-3,0)
40.07	2.2503	9.6	(2,0,2)

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Energy Properties

Formation Energy/atom

0.19580

eV/atom

Energy/atom

-2.16906

eV/atom

Energy above Hull

0.2245

eV/atom

Uncorrected Energy

-2.1691

eV/atom

Volume/atom

20.79

Å³

c/a Ratio

1.4760

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.3459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.001%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3246

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgngr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028369

Reference Citation

The crystal structure and related material properties of Mg14NiC were obtained from the Materials Project database (MP-ID: mp-1028369, 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_Mg14NiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23623079
_cell_length_b   7.00568420
_cell_length_c   9.20442543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.17291008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiC
_chemical_formula_sum   'Mg14 Ni1 C1'
_cell_volume   332.70299972
_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  0.22145705  0.36072803  0.62500000  1.0
  Mg  Mg1  1  0.16316767  0.83158333  0.62500000  1.0
  Mg  Mg2  1  0.80943859  0.43060770  0.12500000  1.0
  Mg  Mg3  1  0.67171002  0.30453333  0.62500000  1.0
  Mg  Mg4  1  0.80943859  0.87882989  0.12500000  1.0
  Mg  Mg5  1  0.67171002  0.86717569  0.62500000  1.0
  Mg  Mg6  1  0.29533938  0.10595502  0.29942016  1.0
  Mg  Mg7  1  0.29533938  0.10595502  0.95057984  1.0
  Mg  Mg8  1  0.29533938  0.68938536  0.29942016  1.0
  Mg  Mg9  1  0.29533938  0.68938536  0.95057984  1.0
  Mg  Mg10  1  0.85253221  0.17626660  0.36176512  1.0
  Mg  Mg11  1  0.85253221  0.17626660  0.88823488  1.0
  Mg  Mg12  1  0.73152885  0.61576492  0.38698158  1.0
  Mg  Mg13  1  0.73152885  0.61576492  0.86301842  1.0
  Ni  Ni14  1  0.18239638  0.34119769  0.12500000  1.0
  C  C15  1  0.12120206  0.81060053  0.12500000  1.0

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