SrMg6Sb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016342 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6Sb

MP-ID

mp-1016342

Elements

Sites

Density

2.8035

g/cm³

Volume

420.79

Å³

Cell a

5.1902

Cell b

6.9546

Cell c

11.6577

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
14.83	5.9725	70.7	(0,1,1)
15.20	5.8288	9.4	(0,0,2)
17.08	5.1902	1.6	(1,0,0)
22.70	3.9176	26.2	(1,1,1)
22.94	3.8762	31.4	(1,0,2)
25.62	3.4773	14.4	(0,2,0)
29.92	2.9863	24.5	(0,2,2)
30.68	2.9144	12.0	(0,0,4)
31.51	2.8396	32.0	(1,1,3)
34.56	2.5951	34.1	(2,0,0)
34.66	2.5884	100.0	(1,2,2)
35.32	2.5412	46.2	(1,0,4)
37.80	2.3801	14.4	(2,1,1)
37.95	2.3708	2.0	(2,0,2)
39.64	2.2737	7.6	(0,3,1)
40.38	2.2336	4.4	(0,2,4)
40.82	2.2106	7.8	(0,1,5)
43.45	2.0826	2.4	(1,3,1)
43.51	2.0798	6.9	(2,2,0)
44.14	2.0517	8.3	(1,2,4)
44.55	2.0338	2.9	(1,1,5)
46.35	1.9588	14.2	(2,2,2)
46.75	1.9430	2.9	(0,0,6)
46.88	1.9381	7.3	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.07169

eV/atom

Energy/atom

-2.02222

eV/atom

Energy above Hull

0.2264

eV/atom

Uncorrected Energy

-1.9982

eV/atom

Volume/atom

26.30

Å³

c/a Ratio

2.2461

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

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

0.000

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

0.5460

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2870

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016342

Reference Citation

The crystal structure and related material properties of SrMg6Sb were obtained from the Materials Project database (MP-ID: mp-1016342, 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_SrMg6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19019000
_cell_length_b   6.95460100
_cell_length_c   11.65767600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Sb
_chemical_formula_sum   'Sr2 Mg12 Sb2'
_cell_volume   420.79198217
_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  0.00000000  0.50000000  0.32841500  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.82841500  1.0
  Mg  Mg2  1  0.00000000  0.24681300  0.07833200  1.0
  Mg  Mg3  1  0.00000000  0.75318700  0.07833200  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83939400  1.0
  Mg  Mg5  1  0.50000000  0.27667100  0.92577100  1.0
  Mg  Mg6  1  0.50000000  0.72332900  0.92577100  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.66819300  1.0
  Mg  Mg8  1  0.00000000  0.74681300  0.57833200  1.0
  Mg  Mg9  1  0.00000000  0.25318700  0.57833200  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33939400  1.0
  Mg  Mg11  1  0.50000000  0.77667100  0.42577100  1.0
  Mg  Mg12  1  0.50000000  0.22332900  0.42577100  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.16819300  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.15579300  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.65579300  1.0

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