SrMg6Co

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022451 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6Co

MP-ID

mp-1022451

Elements

Sites

Density

2.4733

g/cm³

Volume

392.60

Å³

Cell a

4.9113

Cell b

6.0459

Cell c

13.2219

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
13.39	6.6109	40.5	(0,0,2)
16.12	5.4983	20.7	(0,1,1)
18.06	4.9113	28.7	(1,0,0)
22.55	3.9424	20.8	(1,0,2)
24.30	3.6628	17.0	(1,1,1)
25.00	3.5615	23.7	(0,1,3)
26.97	3.3055	4.3	(0,0,4)
29.55	3.0230	9.0	(0,2,0)
31.02	2.8832	69.7	(1,1,3)
32.57	2.7492	35.3	(0,2,2)
32.66	2.7422	43.4	(1,0,4)
34.85	2.5744	11.1	(1,2,0)
36.59	2.4556	46.8	(2,0,0)
37.11	2.4228	36.9	(0,1,5)
37.49	2.3989	100.0	(1,2,2)
39.13	2.3020	5.8	(2,0,2)
40.22	2.2422	4.1	(2,1,1)
40.95	2.2036	2.9	(0,0,6)
41.56	2.1728	17.3	(1,1,5)
44.61	2.0311	2.3	(1,2,4)
44.83	2.0217	9.7	(2,1,3)
45.53	1.9923	1.6	(0,3,1)
46.04	1.9712	1.9	(2,0,4)
47.72	1.9060	4.6	(2,2,0)

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Energy Properties

Formation Energy/atom

0.18486

eV/atom

Energy/atom

-6.48960

eV/atom

Energy above Hull

0.2293

eV/atom

Uncorrected Energy

-2.1193

eV/atom

Volume/atom

24.54

Å³

c/a Ratio

2.6921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3189

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005910

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

0.5699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2369

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.209

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgerx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022451

Reference Citation

The crystal structure and related material properties of SrMg6Co were obtained from the Materials Project database (MP-ID: mp-1022451, 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_SrMg6Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91127600
_cell_length_b   6.04589700
_cell_length_c   13.22186700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Co
_chemical_formula_sum   'Sr2 Mg12 Co2'
_cell_volume   392.59780695
_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
  Sr  Sr0  1  0.50000000  0.50000000  0.19837900  1.0
  Sr  Sr1  1  0.50000000  0.00000000  0.69837900  1.0
  Mg  Mg2  1  0.50000000  0.24474700  0.44220100  1.0
  Mg  Mg3  1  0.50000000  0.75525300  0.44220100  1.0
  Mg  Mg4  1  0.00000000  0.76513200  0.07730700  1.0
  Mg  Mg5  1  0.00000000  0.23486800  0.07730700  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.29086800  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.36893900  1.0
  Mg  Mg8  1  0.50000000  0.74474700  0.94220100  1.0
  Mg  Mg9  1  0.50000000  0.25525300  0.94220100  1.0
  Mg  Mg10  1  0.00000000  0.26513200  0.57730700  1.0
  Mg  Mg11  1  0.00000000  0.73486800  0.57730700  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.79086800  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.86893900  1.0
  Co  Co14  1  0.50000000  0.00000000  0.10279300  1.0
  Co  Co15  1  0.50000000  0.50000000  0.60279300  1.0

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