Navigation

HEAS Data Platform · Materials Science Database

ZrS

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7859 · Space group: P4/nmm (#129)

Basic Information

Formula
ZrS
MP-ID
mp-7859
Elements
2
Sites
4
Density
5.6813
g/cm³
Volume
72.07
ų
Cell a
3.5877
Å
Cell b
3.5877
Å
Cell c
5.5991
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 22)
2θd (Å)Ihkl
15.83 5.5991 16.7 (0,0,1)
29.57 3.0208 57.8 (1,0,1)
31.97 2.7995 32.8 (0,0,2)
35.38 2.5369 100.0 (1,1,0)
38.98 2.3108 7.3 (1,1,1)
40.89 2.2071 65.9 (1,0,2)
48.42 1.8799 38.4 (1,1,2)
48.79 1.8664 4.8 (0,0,3)
50.90 1.7939 33.6 (2,0,0)
53.65 1.7083 2.9 (2,0,1)
59.98 1.5424 16.2 (2,1,1)
61.38 1.5104 18.3 (2,0,2)
61.70 1.5034 9.5 (1,1,3)
67.26 1.3921 28.4 (2,1,2)
72.48 1.3040 21.9 (1,0,4)
73.18 1.2933 5.6 (2,0,3)
74.86 1.2685 10.3 (2,2,0)
82.47 1.1695 3.1 (3,0,1)
83.71 1.1554 7.6 (2,2,2)
85.61 1.1345 14.7 (3,1,0)
87.78 1.1120 1.4 (3,1,1)
89.01 1.0998 6.8 (3,0,2)
Get direct link

Energy Properties

Formation Energy/atom
-1.68456
eV/atom
Energy/atom
-8.02711
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.0436
eV/atom
Volume/atom
18.02
ų
c/a Ratio
1.5606

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
116.090
GPa
GVRH
48.599
GPa
Young's Modulus E
127.943
GPa
Poisson Ratio ν
0.316
Pugh Ratio K/G
2.389
Vickers Hardness Est.
4.002
GPa
Ductility
Brittle
Anisotropy
2.340
Lame λ
83.691
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.709
Family
Zr-based Alloy
Matrix Element
Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.3400
Homogeneous Poisson ν
0.3160
Debye Temperature
371.7
K
Sound Velocity
3,273.7
m/s
Homogeneity
0.3160

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7859
Reference Citation

The crystal structure and related material properties of ZrS were obtained from the Materials Project database (MP-ID: mp-7859, 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_ZrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58774310
_cell_length_b   3.58774310
_cell_length_c   5.59907478
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrS
_chemical_formula_sum   'Zr2 S2'
_cell_volume   72.07073375
_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  0.75000000  0.75000000  0.81685815  1.0
  Zr  Zr1  1  0.25000000  0.25000000  0.18314185  1.0
  S  S2  1  0.75000000  0.75000000  0.30192488  1.0
  S  S3  1  0.25000000  0.25000000  0.69807512  1.0
Get direct link