Mg6SnMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021390 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6SnMo

MP-ID

mp-1021390

Elements

Sites

Density

3.6206

g/cm³

Volume

330.66

Å³

Cell a

4.9564

Cell b

6.2616

Cell c

10.6545

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.42	5.3984	86.9	(0,1,1)
16.64	5.3272	16.9	(0,0,2)
24.38	3.6510	20.2	(1,1,1)
24.53	3.6287	30.5	(1,0,2)
28.51	3.1308	15.0	(0,2,0)
33.19	2.6992	27.8	(0,2,2)
33.65	2.6636	9.8	(0,0,4)
34.20	2.6217	36.7	(1,1,3)
36.25	2.4782	39.4	(2,0,0)
37.96	2.3705	100.0	(1,2,2)
38.36	2.3463	53.3	(1,0,4)
40.03	2.2522	19.2	(2,1,1)
40.13	2.2470	3.9	(2,0,2)
44.22	2.0483	7.0	(0,3,1)
44.67	2.0287	1.6	(0,2,4)
44.93	2.0173	5.5	(0,1,5)
46.75	1.9431	7.8	(2,2,0)
48.06	1.8930	3.7	(1,3,1)
48.49	1.8775	12.2	(1,2,4)
48.74	1.8685	6.1	(1,1,5)
49.96	1.8255	17.3	(2,2,2)
50.29	1.8144	6.2	(2,0,4)
51.46	1.7757	3.0	(0,0,6)
54.23	1.6914	10.4	(1,3,3)

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Energy Properties

Formation Energy/atom

0.15378

eV/atom

Energy/atom

-2.92598

eV/atom

Energy above Hull

0.2164

eV/atom

Uncorrected Energy

-2.9260

eV/atom

Volume/atom

20.67

Å³

c/a Ratio

2.1497

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

1.0789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3286

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.334

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.684

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021390

Reference Citation

The crystal structure and related material properties of Mg6SnMo were obtained from the Materials Project database (MP-ID: mp-1021390, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg6SnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95635700
_cell_length_b   6.26158500
_cell_length_c   10.65445900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SnMo
_chemical_formula_sum   'Mg12 Sn2 Mo2'
_cell_volume   330.65741289
_cell_formula_units_Z   2
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  0.00000000  0.26106400  0.08598100  1.0
  Mg  Mg1  1  0.00000000  0.73893600  0.08598100  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83372400  1.0
  Mg  Mg3  1  0.50000000  0.25476300  0.91876700  1.0
  Mg  Mg4  1  0.50000000  0.74523700  0.91876700  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66577200  1.0
  Mg  Mg6  1  0.00000000  0.76106400  0.58598100  1.0
  Mg  Mg7  1  0.00000000  0.23893600  0.58598100  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33372400  1.0
  Mg  Mg9  1  0.50000000  0.75476300  0.41876700  1.0
  Mg  Mg10  1  0.50000000  0.24523700  0.41876700  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16577200  1.0
  Sn  Sn12  1  0.00000000  0.50000000  0.32486300  1.0
  Sn  Sn13  1  0.00000000  0.00000000  0.82486300  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.16614600  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.66614600  1.0

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