Basic Information
Formula
SrZnSn
MP-ID
mp-1019279
Elements
3
Sites
6
Density
5.3271
g/cm³
Volume
169.41
ų
Cell a
4.6077
Å
Cell b
4.6081
Å
Cell c
9.2127
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.27 | 4.6064 | 22.4 | (0,0,0,2) |
| 24.31 | 3.6620 | 4.1 | (0,1,-1,1) |
| 24.31 | 3.6618 | 8.7 | (1,0,-1,1) |
| 29.62 | 3.0163 | 50.1 | (0,1,-1,2) |
| 29.62 | 3.0161 | 100.0 | (1,0,-1,2) |
| 36.93 | 2.4338 | 1.5 | (0,1,-1,3) |
| 36.94 | 2.4337 | 3.1 | (1,0,-1,3) |
| 39.10 | 2.3041 | 55.0 | (1,1,-2,0) |
| 39.10 | 2.3039 | 27.5 | (2,-1,-1,0) |
| 39.11 | 2.3032 | 27.5 | (0,0,0,4) |
| 43.94 | 2.0607 | 11.2 | (1,1,-2,2) |
| 43.94 | 2.0605 | 5.6 | (2,-1,-1,2) |
| 46.57 | 1.9501 | 1.7 | (2,0,-2,1) |
| 49.80 | 1.8310 | 11.7 | (0,2,-2,2) |
| 49.80 | 1.8309 | 23.5 | (2,0,-2,2) |
| 56.49 | 1.6289 | 18.7 | (1,1,-2,4) |
| 56.49 | 1.6289 | 18.7 | (1,-2,1,4) |
| 56.50 | 1.6288 | 18.7 | (2,-1,-1,4) |
| 60.28 | 1.5355 | 1.1 | (0,0,0,6) |
| 65.07 | 1.4335 | 10.5 | (1,2,-3,2) |
| 65.07 | 1.4334 | 5.2 | (2,1,-3,2) |
| 65.07 | 1.4334 | 5.2 | (2,-3,1,2) |
| 65.07 | 1.4334 | 10.5 | (3,-1,-2,2) |
| 65.09 | 1.4331 | 5.2 | (0,1,-1,6) |
Energy Properties
Formation Energy/atom
-0.60602
eV/atom
Energy/atom
-16.87351
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8735
eV/atom
Volume/atom
28.24
ų
c/a Ratio
1.9994
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
37.518
GPa
GVRH
27.358
GPa
Young's Modulus E
66.025
GPa
Poisson Ratio ν
0.207
Pugh Ratio K/G
1.371
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.707
Lame λ
19.279
GPa
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
7.6992
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.307%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4225
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.889
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019279
Reference Citation
The crystal structure and related material properties of SrZnSn were obtained from the Materials Project database (MP-ID: mp-1019279, 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_SrZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60772754
_cell_length_b 4.60810945
_cell_length_c 9.21271523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99725127
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnSn
_chemical_formula_sum 'Sr2 Zn2 Sn2'
_cell_volume 169.41032828
_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 -0.00000000 0.50000000 1.0
Sr Sr1 1 -0.00000000 -0.00000000 0.00000000 1.0
Zn Zn2 1 0.33408188 0.66816276 0.75000000 1.0
Zn Zn3 1 0.66591812 0.33183724 0.25000000 1.0
Sn Sn4 1 0.33283051 0.66566301 0.25000000 1.0
Sn Sn5 1 0.66716949 0.33433699 0.75000000 1.0
