YMg6Co

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022910 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YMg6Co

MP-ID

mp-1022910

Elements

Sites

Density

2.7872

g/cm³

Volume

349.93

Å³

Cell a

4.9580

Cell b

5.8867

Cell c

11.9895

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
14.78	5.9947	47.8	(0,0,2)
16.78	5.2842	7.9	(0,1,1)
17.89	4.9580	29.6	(1,0,0)
23.28	3.8206	25.7	(1,0,2)
24.62	3.6156	8.8	(1,1,1)
26.97	3.3065	4.7	(0,1,3)
29.81	2.9974	12.0	(0,0,4)
30.37	2.9434	8.1	(0,2,0)
32.55	2.7509	19.9	(1,1,3)
33.93	2.6421	41.4	(0,2,2)
34.98	2.5651	70.2	(1,0,4)
35.47	2.5310	10.4	(1,2,0)
36.24	2.4790	45.5	(2,0,0)
38.61	2.3317	100.0	(1,2,2)
39.33	2.2908	8.2	(2,0,2)
40.18	2.2443	1.7	(2,1,1)
40.63	2.2207	10.5	(0,1,5)
43.07	2.1001	4.0	(0,2,4)
44.71	2.0267	8.9	(1,1,5)
45.74	1.9834	2.2	(2,1,3)
46.99	1.9338	7.5	(1,2,4)
47.60	1.9103	6.2	(2,0,4)
47.98	1.8961	4.3	(2,2,0)
49.16	1.8534	3.2	(1,0,6)

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Energy Properties

Formation Energy/atom

0.14196

eV/atom

Energy/atom

-2.78620

eV/atom

Energy above Hull

0.1837

eV/atom

Uncorrected Energy

-2.7862

eV/atom

Volume/atom

21.87

Å³

c/a Ratio

2.4182

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.000

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

0.3568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1950

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgfmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022910

Reference Citation

The crystal structure and related material properties of YMg6Co were obtained from the Materials Project database (MP-ID: mp-1022910, 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_YMg6Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95795400
_cell_length_b   5.88672400
_cell_length_c   11.98946700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg6Co
_chemical_formula_sum   'Y2 Mg12 Co2'
_cell_volume   349.92586437
_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
  Y  Y0  1  0.50000000  0.00000000  0.18640400  1.0
  Y  Y1  1  0.50000000  0.50000000  0.68640400  1.0
  Mg  Mg2  1  0.50000000  0.24704000  0.43608900  1.0
  Mg  Mg3  1  0.50000000  0.75296000  0.43608900  1.0
  Mg  Mg4  1  0.00000000  0.74245200  0.07949200  1.0
  Mg  Mg5  1  0.00000000  0.25754800  0.07949200  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.34529000  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.29560300  1.0
  Mg  Mg8  1  0.50000000  0.74704000  0.93608900  1.0
  Mg  Mg9  1  0.50000000  0.25296000  0.93608900  1.0
  Mg  Mg10  1  0.00000000  0.24245200  0.57949200  1.0
  Mg  Mg11  1  0.00000000  0.75754800  0.57949200  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.84529000  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.79560300  1.0
  Co  Co14  1  0.50000000  0.50000000  0.14153900  1.0
  Co  Co15  1  0.50000000  0.00000000  0.64153900  1.0

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