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ZrSnTe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9289 · Space group: P4/nmm (#129)

Basic Information

Formula
ZrSnTe
MP-ID
mp-9289
Elements
3
Sites
6
Density
7.6009
g/cm³
Volume
147.48
ų
Cell a
4.0971
Å
Cell b
4.0971
Å
Cell c
8.7858
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.07 8.7858 3.3 (0,0,1)
20.21 4.3929 2.1 (0,0,2)
29.82 2.9962 30.2 (1,0,2)
30.52 2.9286 30.4 (0,0,3)
30.87 2.8971 11.0 (1,1,0)
32.54 2.7514 100.0 (1,1,1)
37.18 2.4185 60.5 (1,1,2)
37.76 2.3825 47.7 (1,0,3)
41.09 2.1965 2.1 (0,0,4)
44.21 2.0485 50.7 (2,0,0)
46.94 1.9358 1.7 (1,0,4)
49.07 1.8566 1.1 (2,0,2)
52.05 1.7572 4.8 (0,0,5)
52.27 1.7503 13.7 (1,1,4)
54.24 1.6911 11.1 (2,1,2)
54.68 1.6786 23.8 (2,0,3)
57.03 1.6149 9.8 (1,0,5)
59.51 1.5533 24.7 (2,1,3)
61.74 1.5024 1.2 (1,1,5)
61.94 1.4981 2.6 (2,0,4)
64.31 1.4485 16.6 (2,2,0)
66.45 1.4070 1.2 (2,1,4)
67.99 1.3789 6.6 (1,0,6)
70.62 1.3337 7.9 (2,0,5)
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Energy Properties

Formation Energy/atom
-0.78623
eV/atom
Energy/atom
-25.09063
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.0906
eV/atom
Volume/atom
24.58
ų
c/a Ratio
2.1444

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
81.945
GPa
GVRH
53.344
GPa
Young's Modulus E
131.498
GPa
Poisson Ratio ν
0.233
Pugh Ratio K/G
1.536
Vickers Hardness Est.
9.395
GPa
Ductility
Ductile
Anisotropy
0.220
Lame λ
46.382
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

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
0.5346
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.440%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3349
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.111
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.555
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2200
Homogeneous Poisson ν
0.2330
Debye Temperature
352.0
K
Sound Velocity
2,935.2
m/s
Homogeneity
0.2330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9289
Reference Citation

The crystal structure and related material properties of ZrSnTe were obtained from the Materials Project database (MP-ID: mp-9289, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZrSnTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09707926
_cell_length_b   4.09707926
_cell_length_c   8.78583658
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnTe
_chemical_formula_sum   'Zr2 Sn2 Te2'
_cell_volume   147.47956648
_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
  Zr  Zr0  1  0.25000000  0.25000000  0.26356537  1.0
  Zr  Zr1  1  0.75000000  0.75000000  0.73643463  1.0
  Sn  Sn2  1  0.75000000  0.25000000  -0.00000000  1.0
  Sn  Sn3  1  0.25000000  0.75000000  -0.00000000  1.0
  Te  Te4  1  0.25000000  0.25000000  0.61941346  1.0
  Te  Te5  1  0.75000000  0.75000000  0.38058654  1.0
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