Mg14CrNi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028347 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrNi

MP-ID

mp-1028347

Elements

Sites

Density

2.2415

g/cm³

Volume

334.07

Å³

Cell a

6.2434

Cell b

6.2538

Cell c

9.8854

α Angle

90.00

β Angle

90.00

γ Angle

120.06

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
8.95	9.8854	30.8	(0,0,1)
16.40	5.4039	7.4	(1,0,0)
17.95	4.9427	4.9	(0,0,2)
18.71	4.7417	9.4	(1,0,1)
24.41	3.6472	3.4	(1,0,2)
28.55	3.1269	1.5	(1,-2,0)
29.97	2.9813	2.1	(1,-2,1)
31.81	2.8134	1.7	(1,0,3)
33.10	2.7065	25.9	(2,-2,0)
33.16	2.7020	13.0	(2,0,0)
33.92	2.6425	1.7	(1,-2,2)
34.35	2.6104	2.9	(2,-2,1)
34.41	2.6064	1.5	(2,0,1)
36.35	2.4713	36.1	(0,0,4)
37.90	2.3739	100.0	(2,-2,2)
37.95	2.3708	49.5	(2,0,2)
39.74	2.2682	2.0	(1,-2,3)
40.12	2.2475	1.4	(1,0,4)
43.26	2.0914	1.8	(2,-2,3)
43.26	2.0914	1.8	(0,2,3)
43.31	2.0894	1.8	(2,0,3)
45.30	2.0021	1.8	(3,-2,1)
45.90	1.9771	1.6	(0,0,5)
48.17	1.8892	1.1	(3,-2,2)

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Energy Properties

Formation Energy/atom

0.11325

eV/atom

Energy/atom

-2.27798

eV/atom

Energy above Hull

0.1420

eV/atom

Uncorrected Energy

-2.2780

eV/atom

Volume/atom

20.88

Å³

c/a Ratio

1.5833

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5132

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010520

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

0.000

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

0.6020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1632

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.732

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaacgnfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028347

Reference Citation

The crystal structure and related material properties of Mg14CrNi were obtained from the Materials Project database (MP-ID: mp-1028347, 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_Mg14CrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24336464
_cell_length_b   6.25376946
_cell_length_c   9.88535617
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05514921
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrNi
_chemical_formula_sum   'Mg14 Cr1 Ni1'
_cell_volume   334.07340717
_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  0.16887561  0.33443731  0.62500000  1.0
  Mg  Mg1  1  0.17040472  0.83520186  0.62500000  1.0
  Mg  Mg2  1  0.67243077  0.33984236  0.12500000  1.0
  Mg  Mg3  1  0.66458028  0.33126280  0.62500000  1.0
  Mg  Mg4  1  0.67243077  0.83258740  0.12500000  1.0
  Mg  Mg5  1  0.66458028  0.83331649  0.62500000  1.0
  Mg  Mg6  1  0.32408859  0.16609064  0.35800404  1.0
  Mg  Mg7  1  0.32408859  0.16609064  0.89199596  1.0
  Mg  Mg8  1  0.32408859  0.65799895  0.35800404  1.0
  Mg  Mg9  1  0.32408859  0.65799895  0.89199596  1.0
  Mg  Mg10  1  0.84349963  0.17175032  0.36449274  1.0
  Mg  Mg11  1  0.84349963  0.17175032  0.88550726  1.0
  Mg  Mg12  1  0.83878989  0.66939544  0.37405611  1.0
  Mg  Mg13  1  0.83878989  0.66939544  0.87594389  1.0
  Cr  Cr14  1  0.16184765  0.83092332  0.12500000  1.0
  Ni  Ni15  1  0.16391651  0.33195776  0.12500000  1.0

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