Mg6CoC

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1022051 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CoC

MP-ID

mp-1022051

Elements

Sites

Density

2.5242

g/cm³

Volume

142.61

Å³

Cell a

6.4621

Cell b

6.4621

Cell c

3.5775

α Angle

90.00

β Angle

90.00

γ Angle

107.33

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
14.36	6.1687	75.9	(1,0,0)
17.03	5.2057	9.5	(1,-1,0)
23.23	3.8288	15.8	(1,1,0)
24.89	3.5775	9.0	(0,0,1)
28.23	3.1610	23.2	(2,-1,0)
28.95	3.0844	13.4	(2,0,0)
30.32	2.9484	31.4	(1,-1,1)
34.31	2.6140	8.9	(1,1,1)
34.46	2.6029	14.1	(2,-2,0)
36.24	2.4791	34.1	(2,1,0)
37.99	2.3688	77.7	(2,-1,1)
38.54	2.3360	100.0	(2,0,1)
41.97	2.1526	13.1	(3,-1,0)
42.97	2.1047	5.1	(2,-2,1)
44.04	2.0562	14.1	(3,0,0)
44.46	2.0377	28.2	(2,1,1)
45.12	2.0093	7.3	(3,-2,0)
47.49	1.9144	6.0	(2,2,0)
49.41	1.8444	6.7	(3,-1,1)
50.82	1.7967	2.4	(3,1,0)
51.06	1.7887	23.8	(0,0,2)
52.21	1.7519	19.8	(3,-2,1)
52.75	1.7352	5.9	(3,-3,0)
53.33	1.7180	4.8	(1,0,2)

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Energy Properties

Formation Energy/atom

0.37735

eV/atom

Energy/atom

-5.64731

eV/atom

Energy above Hull

0.3774

eV/atom

Uncorrected Energy

-2.8795

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

0.5536

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7846

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005500

μB/Å³

Elastic Properties

K_VRH

46.621

GPa

G_VRH

21.126

GPa

Young's Modulus E

55.061

GPa

Poisson Ratio ν

0.303

Pugh Ratio K/G

2.207

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

2.182

Lame λ

32.537

GPa

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

0.3113

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4262

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.334

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadbfov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022051

Reference Citation

The crystal structure and related material properties of Mg6CoC were obtained from the Materials Project database (MP-ID: mp-1022051, 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_Mg6CoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46210048
_cell_length_b   6.46210048
_cell_length_c   3.57745700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.33165779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoC
_chemical_formula_sum   'Mg6 Co1 C1'
_cell_volume   142.60724898
_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  0.78530900  0.56814100  0.00000000  1.0
  Mg  Mg1  1  0.43185900  0.21469100  0.00000000  1.0
  Mg  Mg2  1  0.34976600  0.65023400  0.00000000  1.0
  Mg  Mg3  1  0.65921900  0.97712100  0.50000000  1.0
  Mg  Mg4  1  0.02287900  0.34078100  0.50000000  1.0
  Mg  Mg5  1  0.12575500  0.87424500  0.50000000  1.0
  Co  Co6  1  0.96427000  0.03573000  0.00000000  1.0
  C  C7  1  0.66094200  0.33905800  0.50000000  1.0

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