Mg14CrC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026487 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrC

MP-ID

mp-1026487

Elements

Sites

Density

2.0279

g/cm³

Volume

331.04

Å³

Cell a

6.2477

Cell b

6.2477

Cell c

9.7930

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
9.03	9.7930	4.2	(0,0,0,1)
16.38	5.4106	2.0	(1,0,-1,0)
18.74	4.7359	7.2	(1,0,-1,1)
27.32	3.2643	1.5	(0,0,0,3)
30.03	2.9761	3.3	(2,-1,-1,1)
32.02	2.7951	3.5	(1,0,-1,3)
33.11	2.7053	16.6	(2,0,-2,0)
33.11	2.7053	8.3	(0,2,-2,0)
34.39	2.6077	2.3	(2,0,-2,1)
36.71	2.4483	24.3	(0,0,0,4)
38.00	2.3679	100.0	(2,0,-2,2)
45.30	2.0019	1.1	(2,1,-3,1)
50.26	1.8153	14.0	(2,0,-2,4)
55.37	1.6594	1.0	(2,-1,-1,5)
58.15	1.5865	1.1	(2,0,-2,5)
59.15	1.5619	5.6	(4,-2,-2,0)
59.15	1.5619	11.2	(2,2,-4,0)
66.96	1.3975	16.1	(2,0,-2,6)
69.49	1.3527	1.6	(4,0,-4,0)
71.67	1.3168	17.5	(4,-2,-2,4)
72.50	1.3038	12.9	(4,0,-4,2)
78.07	1.2241	2.1	(0,0,0,8)
81.25	1.1840	2.0	(4,0,-4,4)
87.46	1.1153	1.6	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.36945

eV/atom

Energy/atom

-2.23746

eV/atom

Energy above Hull

0.3797

eV/atom

Uncorrected Energy

-2.2375

eV/atom

Volume/atom

20.69

Å³

c/a Ratio

1.5675

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5138

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013640

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

0.4115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3064

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.076

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgkmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026487

Reference Citation

The crystal structure and related material properties of Mg14CrC were obtained from the Materials Project database (MP-ID: mp-1026487, 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_Mg14CrC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24767312
_cell_length_b   6.24767264
_cell_length_c   9.79300898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrC
_chemical_formula_sum   'Mg14 Cr1 C1'
_cell_volume   331.04218352
_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  0.17196502  0.83598201  0.12500000  1.0
  Mg  Mg1  1  0.16114550  0.83057225  0.62500000  1.0
  Mg  Mg2  1  0.66401799  0.32803498  0.12500000  1.0
  Mg  Mg3  1  0.66942775  0.33885450  0.62500000  1.0
  Mg  Mg4  1  0.66401799  0.83598201  0.12500000  1.0
  Mg  Mg5  1  0.66942775  0.83057225  0.62500000  1.0
  Mg  Mg6  1  0.32514737  0.17485263  0.38537873  1.0
  Mg  Mg7  1  0.32514737  0.17485263  0.86462127  1.0
  Mg  Mg8  1  0.32514737  0.65029574  0.38537873  1.0
  Mg  Mg9  1  0.32514737  0.65029574  0.86462127  1.0
  Mg  Mg10  1  0.84970426  0.17485263  0.38537873  1.0
  Mg  Mg11  1  0.84970426  0.17485263  0.86462127  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37077747  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87922253  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.12500000  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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