Mg6CoB

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022088 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CoB

MP-ID

mp-1022088

Elements

Sites

Density

2.3622

g/cm³

Volume

303.09

Å³

Cell a

3.1794

Cell b

9.3840

Cell c

10.1587

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
12.84	6.8931	80.2	(0,1,1)
17.46	5.0794	23.8	(0,0,2)
18.91	4.6920	10.6	(0,2,0)
25.85	3.4466	10.1	(0,2,2)
28.01	3.1852	2.3	(0,1,3)
28.07	3.1794	5.0	(1,0,0)
29.89	2.9895	12.8	(0,3,1)
30.97	2.8871	16.4	(1,1,1)
33.24	2.6950	3.5	(1,0,2)
34.06	2.6320	12.1	(1,2,0)
35.34	2.5397	33.4	(0,0,4)
38.37	2.3460	14.6	(0,4,0)
38.52	2.3369	100.0	(1,2,2)
39.21	2.2977	14.8	(0,3,3)
40.07	2.2502	6.4	(1,1,3)
40.38	2.2335	9.5	(0,2,4)
41.46	2.1779	6.7	(1,3,1)
42.44	2.1298	17.5	(0,4,2)
45.69	1.9857	3.4	(0,1,5)
45.72	1.9843	4.6	(1,0,4)
48.91	1.8623	11.7	(1,3,3)
49.38	1.8456	5.0	(0,5,1)
49.90	1.8276	9.9	(1,2,4)
51.66	1.7695	10.9	(1,4,2)

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Energy Properties

Formation Energy/atom

0.07396

eV/atom

Energy/atom

-5.62559

eV/atom

Energy above Hull

0.1483

eV/atom

Uncorrected Energy

-2.8759

eV/atom

Volume/atom

18.94

Å³

c/a Ratio

3.1952

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.2983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.585%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2843

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.741

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgefz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022088

Reference Citation

The crystal structure and related material properties of Mg6CoB were obtained from the Materials Project database (MP-ID: mp-1022088, 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_Mg6CoB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17936200
_cell_length_b   9.38404000
_cell_length_c   10.15871600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoB
_chemical_formula_sum   'Mg12 Co2 B2'
_cell_volume   303.08793498
_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  0.66889200  0.12160700  1.0
  Mg  Mg1  1  0.00000000  0.33110800  0.12160700  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.84636200  1.0
  Mg  Mg3  1  0.50000000  0.77530600  0.87495000  1.0
  Mg  Mg4  1  0.50000000  0.22469400  0.87495000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.58173900  1.0
  Mg  Mg6  1  0.00000000  0.16889200  0.62160700  1.0
  Mg  Mg7  1  0.00000000  0.83110800  0.62160700  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.34636200  1.0
  Mg  Mg9  1  0.50000000  0.27530600  0.37495000  1.0
  Mg  Mg10  1  0.50000000  0.72469400  0.37495000  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.08173900  1.0
  Co  Co12  1  0.00000000  0.50000000  0.33872100  1.0
  Co  Co13  1  0.00000000  0.00000000  0.83872100  1.0
  B  B14  1  0.50000000  0.50000000  0.24006500  1.0
  B  B15  1  0.50000000  0.00000000  0.74006500  1.0

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