Mg6SbMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016645 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6SbMo

MP-ID

mp-1016645

Elements

Sites

Density

3.6262

g/cm³

Volume

332.94

Å³

Cell a

5.1290

Cell b

6.0174

Cell c

10.7875

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
16.43	5.3937	54.7	(0,0,2)
16.87	5.2551	1.1	(0,1,1)
17.29	5.1290	47.8	(1,0,0)
23.94	3.7168	43.5	(1,0,2)
24.25	3.6705	2.3	(1,1,1)
29.69	3.0087	13.0	(0,2,0)
33.22	2.6969	18.3	(0,0,4)
34.12	2.6276	36.5	(0,2,2)
34.56	2.5952	17.1	(1,2,0)
34.99	2.5645	41.5	(2,0,0)
37.68	2.3870	55.1	(1,0,4)
38.50	2.3386	100.0	(1,2,2)
38.89	2.3160	12.7	(2,0,2)
45.15	2.0082	7.7	(0,2,4)
46.53	1.9517	7.4	(2,2,0)
48.69	1.8700	13.3	(1,2,4)
49.02	1.8584	11.9	(2,0,4)
49.68	1.8353	24.5	(2,2,2)
50.78	1.7979	2.8	(0,0,6)
53.61	1.7097	2.4	(3,0,0)
54.05	1.6967	4.7	(1,0,6)
56.46	1.6298	4.0	(3,0,2)
58.36	1.5811	7.1	(2,2,4)
59.94	1.5434	16.4	(0,2,6)

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Energy Properties

Formation Energy/atom

0.17067

eV/atom

Energy/atom

-2.92402

eV/atom

Energy above Hull

0.3045

eV/atom

Uncorrected Energy

-2.9240

eV/atom

Volume/atom

20.81

Å³

c/a Ratio

2.1032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2271

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

0.6602

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3453

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.812

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016645

Reference Citation

The crystal structure and related material properties of Mg6SbMo were obtained from the Materials Project database (MP-ID: mp-1016645, 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_Mg6SbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12899200
_cell_length_b   6.01744000
_cell_length_c   10.78746600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SbMo
_chemical_formula_sum   'Mg12 Sb2 Mo2'
_cell_volume   332.93789563
_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  0.50000000  0.24772100  0.41732800  1.0
  Mg  Mg1  1  0.50000000  0.75227900  0.41732800  1.0
  Mg  Mg2  1  0.00000000  0.76279300  0.08384500  1.0
  Mg  Mg3  1  0.00000000  0.23720700  0.08384500  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32560500  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.33621800  1.0
  Mg  Mg6  1  0.50000000  0.74772100  0.91732800  1.0
  Mg  Mg7  1  0.50000000  0.25227900  0.91732800  1.0
  Mg  Mg8  1  0.00000000  0.26279300  0.58384500  1.0
  Mg  Mg9  1  0.00000000  0.73720700  0.58384500  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82560500  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.83621800  1.0
  Sb  Sb12  1  0.50000000  0.50000000  0.16895900  1.0
  Sb  Sb13  1  0.50000000  0.00000000  0.66895900  1.0
  Mo  Mo14  1  0.50000000  0.00000000  0.16686800  1.0
  Mo  Mo15  1  0.50000000  0.50000000  0.66686800  1.0

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