Mg14CrSn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026399 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrSn

MP-ID

mp-1026399

Elements

Sites

Density

2.3682

g/cm³

Volume

358.29

Å³

Cell a

6.3023

Cell b

6.3023

Cell c

10.4162

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
8.49	10.4162	7.8	(0,0,0,1)
16.24	5.4579	27.3	(1,0,-1,0)
17.02	5.2081	8.0	(0,0,0,2)
18.35	4.8345	10.9	(1,0,-1,1)
23.61	3.7679	22.0	(1,0,-1,2)
25.66	3.4721	1.3	(0,0,0,3)
28.32	3.1511	7.2	(2,-1,-1,0)
29.62	3.0161	1.3	(2,-1,-1,1)
29.62	3.0161	2.6	(1,1,-2,1)
30.51	2.9295	3.7	(1,0,-1,3)
32.82	2.7290	26.9	(2,0,-2,0)
33.23	2.6961	9.5	(2,-1,-1,2)
33.96	2.6399	2.9	(2,0,-2,1)
34.44	2.6041	27.0	(0,0,0,4)
37.20	2.4172	100.0	(2,0,-2,2)
38.30	2.3503	6.6	(1,0,-1,4)
38.58	2.3334	1.7	(2,-1,-1,3)
43.89	2.0629	4.2	(3,-1,-2,0)
44.79	2.0236	1.8	(2,1,-3,1)
45.17	2.0073	4.1	(2,-1,-1,4)
46.67	1.9463	1.1	(1,0,-1,5)
47.40	1.9179	2.5	(3,-1,-2,2)
47.40	1.9179	4.9	(2,1,-3,2)
48.31	1.8840	17.7	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.06903

eV/atom

Energy/atom

-2.21155

eV/atom

Energy above Hull

0.1004

eV/atom

Uncorrected Energy

-2.2116

eV/atom

Volume/atom

22.39

Å³

c/a Ratio

1.6528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6474

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012970

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

0.6884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.021%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1737

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.459

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgkix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026399

Reference Citation

The crystal structure and related material properties of Mg14CrSn were obtained from the Materials Project database (MP-ID: mp-1026399, 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_Mg14CrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30225705
_cell_length_b   6.30225655
_cell_length_c   10.41622171
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrSn
_chemical_formula_sum   'Mg14 Cr1 Sn1'
_cell_volume   358.28863021
_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  0.16596108  0.83298004  0.12500000  1.0
  Mg  Mg1  1  0.16682905  0.83341402  0.62500000  1.0
  Mg  Mg2  1  0.66701996  0.33403892  0.12500000  1.0
  Mg  Mg3  1  0.66658598  0.33317095  0.62500000  1.0
  Mg  Mg4  1  0.66701996  0.83298004  0.12500000  1.0
  Mg  Mg5  1  0.66658598  0.83341402  0.62500000  1.0
  Mg  Mg6  1  0.33203371  0.16796629  0.38006945  1.0
  Mg  Mg7  1  0.33203371  0.16796629  0.86993055  1.0
  Mg  Mg8  1  0.33203371  0.66406842  0.38006945  1.0
  Mg  Mg9  1  0.33203371  0.66406842  0.86993055  1.0
  Mg  Mg10  1  0.83593158  0.16796629  0.38006945  1.0
  Mg  Mg11  1  0.83593158  0.16796629  0.86993055  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37613299  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87386701  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.62500000  1.0
  Sn  Sn15  1  0.16666700  0.33333300  0.12500000  1.0

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