SrSnAu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31281 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

SrSnAu

MP-ID

mp-31281

Elements

Sites

Density

8.4111

g/cm³

Volume

955.44

Å³

Cell a

4.8510

Cell b

8.3159

Cell c

23.6842

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.48	5.7255	13.7	(0,1,3)
21.20	4.1902	14.9	(1,1,0)
21.37	4.1580	7.0	(0,2,0)
21.54	4.1261	8.2	(1,1,1)
21.70	4.0953	4.5	(0,2,1)
22.52	3.9474	35.8	(0,0,6)
24.04	3.7012	1.8	(1,1,3)
28.44	3.1385	8.5	(1,1,5)
28.57	3.1249	4.3	(0,2,5)
30.50	2.9313	30.4	(1,2,3)
31.13	2.8732	100.0	(1,1,6)
31.24	2.8628	41.9	(0,2,6)
34.06	2.6324	2.0	(1,1,7)
34.17	2.6244	1.4	(0,2,7)
34.29	2.6154	2.7	(0,3,3)
35.79	2.5090	33.6	(0,1,9)
37.06	2.4255	52.7	(2,0,0)
37.36	2.4068	90.4	(1,3,0)
40.39	2.2334	2.7	(2,1,3)
43.18	2.0951	2.5	(2,2,0)
43.36	2.0870	1.6	(2,2,1)
43.53	2.0790	3.4	(0,4,0)
43.81	2.0666	13.3	(2,0,6)
44.07	2.0549	33.8	(1,3,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.74012

eV/atom

Energy/atom

-3.73208

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9688

eV/atom

Volume/atom

26.54

Å³

c/a Ratio

4.8823

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sr · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.4302

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.099%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6570

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.157

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaagahip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31281

Reference Citation

The crystal structure and related material properties of SrSnAu were obtained from the Materials Project database (MP-ID: mp-31281, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SrSnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85103975
_cell_length_b   8.31593231
_cell_length_c   23.68418931
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSnAu
_chemical_formula_sum   'Sr12 Sn12 Au12'
_cell_volume   955.44194345
_cell_formula_units_Z   12
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  0.75000000  0.21235614  0.49761289  1.0
  Sr  Sr1  1  0.25000000  0.79267992  0.16596470  1.0
  Sr  Sr2  1  0.25000000  0.78764386  0.50238711  1.0
  Sr  Sr3  1  0.25000000  0.79380565  0.83349843  1.0
  Sr  Sr4  1  0.25000000  0.70619435  0.33349843  1.0
  Sr  Sr5  1  0.75000000  0.20732008  0.83403530  1.0
  Sr  Sr6  1  0.75000000  0.28764386  0.99761289  1.0
  Sr  Sr7  1  0.75000000  0.29380565  0.66650157  1.0
  Sr  Sr8  1  0.75000000  0.29267992  0.33403530  1.0
  Sr  Sr9  1  0.25000000  0.70732008  0.66596470  1.0
  Sr  Sr10  1  0.25000000  0.71235614  0.00238711  1.0
  Sr  Sr11  1  0.75000000  0.20619435  0.16650157  1.0
  Sn  Sn12  1  0.25000000  0.41205292  0.56570440  1.0
  Sn  Sn13  1  0.25000000  0.08331268  0.39790048  1.0
  Sn  Sn14  1  0.25000000  0.08794708  0.06570440  1.0
  Sn  Sn15  1  0.25000000  0.41668732  0.89790048  1.0
  Sn  Sn16  1  0.75000000  0.58331268  0.10209952  1.0
  Sn  Sn17  1  0.25000000  0.41779922  0.76920164  1.0
  Sn  Sn18  1  0.75000000  0.58220078  0.23079836  1.0
  Sn  Sn19  1  0.75000000  0.58794708  0.43429560  1.0
  Sn  Sn20  1  0.75000000  0.91205292  0.93429560  1.0
  Sn  Sn21  1  0.25000000  0.08220078  0.26920164  1.0
  Sn  Sn22  1  0.75000000  0.91668732  0.60209952  1.0
  Sn  Sn23  1  0.75000000  0.91779922  0.73079836  1.0
  Au  Au24  1  0.25000000  0.08624043  0.59318163  1.0
  Au  Au25  1  0.25000000  0.08652765  0.73999040  1.0
  Au  Au26  1  0.75000000  0.58624043  0.90681837  1.0
  Au  Au27  1  0.75000000  0.91375957  0.40681837  1.0
  Au  Au28  1  0.75000000  0.58464239  0.56668991  1.0
  Au  Au29  1  0.75000000  0.58652765  0.76000960  1.0
  Au  Au30  1  0.25000000  0.41535761  0.43331009  1.0
  Au  Au31  1  0.25000000  0.41347235  0.23999040  1.0
  Au  Au32  1  0.75000000  0.91535761  0.06668991  1.0
  Au  Au33  1  0.25000000  0.41375957  0.09318163  1.0
  Au  Au34  1  0.25000000  0.08464239  0.93331009  1.0
  Au  Au35  1  0.75000000  0.91347235  0.26000960  1.0

Get direct link