Mg6MoC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016666 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6MoC

MP-ID

mp-1016666

Elements

Sites

Density

2.4899

g/cm³

Volume

338.50

Å³

Cell a

3.1597

Cell b

9.9320

Cell c

10.7866

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
12.11	7.3065	100.0	(0,1,1)
16.44	5.3933	32.1	(0,0,2)
17.86	4.9660	14.7	(0,2,0)
24.36	3.6532	20.9	(0,2,2)
26.36	3.3808	21.2	(0,1,3)
28.20	3.1650	9.6	(0,3,1)
28.24	3.1597	6.8	(1,0,0)
30.83	2.9001	28.5	(1,1,1)
32.85	2.7263	5.6	(1,0,2)
33.22	2.6967	19.5	(0,0,4)
33.62	2.6658	11.3	(1,2,0)
36.18	2.4830	21.1	(0,4,0)
36.91	2.4355	22.4	(0,3,3)
37.64	2.3898	76.3	(1,2,2)
37.97	2.3698	5.4	(0,2,4)
39.02	2.3085	5.4	(1,1,3)
39.97	2.2555	12.6	(0,4,2)
40.33	2.2361	7.5	(1,3,1)
42.90	2.1082	5.8	(0,1,5)
44.15	2.0512	5.3	(1,0,4)
46.49	1.9536	5.8	(0,5,1)
47.11	1.9290	13.5	(1,3,3)
47.99	1.8958	7.2	(1,2,4)
49.66	1.8357	6.1	(1,4,2)

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Energy Properties

Formation Energy/atom

0.32055

eV/atom

Energy/atom

-3.41188

eV/atom

Energy above Hull

0.3415

eV/atom

Uncorrected Energy

-3.4119

eV/atom

Volume/atom

21.16

Å³

c/a Ratio

3.4138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.125

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

0.4793

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4629

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016666

Reference Citation

The crystal structure and related material properties of Mg6MoC were obtained from the Materials Project database (MP-ID: mp-1016666, 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_Mg6MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15967500
_cell_length_b   9.93200500
_cell_length_c   10.78662600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6MoC
_chemical_formula_sum   'Mg12 Mo2 C2'
_cell_volume   338.50490367
_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  0.69153800  0.09136200  1.0
  Mg  Mg1  1  0.00000000  0.30846200  0.09136200  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.85936400  1.0
  Mg  Mg3  1  0.50000000  0.76530100  0.84428400  1.0
  Mg  Mg4  1  0.50000000  0.23469900  0.84428400  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.59373400  1.0
  Mg  Mg6  1  0.00000000  0.19153800  0.59136200  1.0
  Mg  Mg7  1  0.00000000  0.80846200  0.59136200  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.35936400  1.0
  Mg  Mg9  1  0.50000000  0.26530100  0.34428400  1.0
  Mg  Mg10  1  0.50000000  0.73469900  0.34428400  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.09373400  1.0
  Mo  Mo12  1  0.00000000  0.50000000  0.28399500  1.0
  Mo  Mo13  1  0.00000000  0.00000000  0.78399500  1.0
  C  C14  1  0.50000000  0.50000000  0.39161500  1.0
  C  C15  1  0.50000000  0.00000000  0.89161500  1.0

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