Mg6CoSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022062 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CoSb

MP-ID

mp-1022062

Elements

Sites

Density

3.3484

g/cm³

Volume

323.86

Å³

Cell a

4.8812

Cell b

6.2272

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
16.49	5.3763	64.6	(0,1,1)
16.64	5.3273	14.6	(0,0,2)
18.17	4.8812	6.4	(1,0,0)
24.63	3.6139	27.5	(1,1,1)
24.74	3.5989	27.4	(1,0,2)
28.67	3.1136	11.2	(0,2,0)
28.94	3.0851	4.2	(0,1,3)
33.33	2.6881	26.3	(0,2,2)
33.65	2.6636	12.8	(0,0,4)
34.16	2.6250	2.8	(1,2,0)
34.39	2.6078	26.7	(1,1,3)
36.83	2.4406	37.1	(2,0,0)
38.22	2.3547	100.0	(1,2,2)
38.50	2.3382	48.6	(1,0,4)
40.60	2.2223	13.4	(2,1,1)
40.66	2.2188	3.1	(2,0,2)
44.47	2.0374	5.3	(0,3,1)
44.78	2.0240	3.3	(0,2,4)
44.96	2.0161	6.0	(0,1,5)
47.33	1.9208	5.5	(2,2,0)
47.50	1.9141	2.2	(2,1,3)
48.41	1.8802	4.0	(1,3,1)
48.70	1.8697	7.9	(1,2,4)
48.88	1.8634	3.3	(1,1,5)

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Energy Properties

Formation Energy/atom

0.05360

eV/atom

Energy/atom

-2.57706

eV/atom

Energy above Hull

0.1886

eV/atom

Uncorrected Energy

-2.5531

eV/atom

Volume/atom

20.24

Å³

c/a Ratio

2.1828

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6884

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005210

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

0.3017

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.756%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2868

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.805

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgegq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022062

Reference Citation

The crystal structure and related material properties of Mg6CoSb were obtained from the Materials Project database (MP-ID: mp-1022062, 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_Mg6CoSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88115200
_cell_length_b   6.22721300
_cell_length_c   10.65454300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoSb
_chemical_formula_sum   'Mg12 Co2 Sb2'
_cell_volume   323.85520337
_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  0.24167200  0.07964500  1.0
  Mg  Mg1  1  0.00000000  0.75832800  0.07964500  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83401400  1.0
  Mg  Mg3  1  0.50000000  0.23624500  0.91124000  1.0
  Mg  Mg4  1  0.50000000  0.76375500  0.91124000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66925100  1.0
  Mg  Mg6  1  0.00000000  0.74167200  0.57964500  1.0
  Mg  Mg7  1  0.00000000  0.25832800  0.57964500  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33401400  1.0
  Mg  Mg9  1  0.50000000  0.73624500  0.41124000  1.0
  Mg  Mg10  1  0.50000000  0.26375500  0.41124000  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16925100  1.0
  Co  Co12  1  0.00000000  0.50000000  0.34217500  1.0
  Co  Co13  1  0.00000000  0.00000000  0.84217500  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.17278900  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.67278900  1.0

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