ZrS3
弹性数据 ELAMP-ID: mp-9921 · Space group: P2_1/m (#11)
Basic Information
Formula
ZrS3
MP-ID
mp-9921
Elements
2
Sites
8
Density
3.6089
g/cm³
Volume
172.47
ų
Cell a
3.6516
Å
Cell b
5.1785
Å
Cell c
9.1979
Å
α Angle
97.42
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 9.70 | 9.1208 | 93.9 | (0,0,1) |
| 17.27 | 5.1351 | 6.5 | (0,1,0) |
| 18.70 | 4.7443 | 40.5 | (0,1,-1) |
| 19.46 | 4.5604 | 13.1 | (0,0,2) |
| 20.92 | 4.2463 | 39.0 | (0,1,1) |
| 24.37 | 3.6521 | 14.9 | (0,1,-2) |
| 26.29 | 3.3900 | 4.0 | (1,0,1) |
| 27.79 | 3.2102 | 3.2 | (0,1,2) |
| 30.03 | 2.9759 | 6.3 | (1,1,0) |
| 30.90 | 2.8937 | 5.3 | (1,1,-1) |
| 31.38 | 2.8504 | 100.0 | (1,0,2) |
| 32.33 | 2.7687 | 1.8 | (1,1,1) |
| 34.74 | 2.5823 | 1.1 | (1,1,-2) |
| 34.95 | 2.5676 | 10.4 | (0,2,0) |
| 35.06 | 2.5592 | 11.2 | (0,2,-1) |
| 37.30 | 2.4110 | 11.4 | (1,1,2) |
| 37.60 | 2.3922 | 10.8 | (0,2,1) |
| 37.93 | 2.3722 | 9.1 | (0,2,-2) |
| 38.53 | 2.3365 | 8.9 | (1,0,3) |
| 39.52 | 2.2802 | 6.9 | (0,0,4) |
| 40.81 | 2.2110 | 25.1 | (1,1,-3) |
| 41.19 | 2.1916 | 2.4 | (0,1,-4) |
| 42.58 | 2.1231 | 2.7 | (0,2,2) |
| 43.07 | 2.1003 | 11.3 | (1,2,0) |
Energy Properties
Formation Energy/atom
-1.57473
eV/atom
Energy/atom
-6.81471
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1235
eV/atom
Volume/atom
21.56
ų
c/a Ratio
2.5189
Electronic Properties
Metallic
Non-metal
Band Gap
1.095
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
18.634
GPa
GVRH
11.217
GPa
Young's Modulus E
28.027
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.661
Vickers Hardness Est.
1.543
GPa
Ductility
Ductile
Anisotropy
24.905
Lame λ
11.156
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
24.9050
Homogeneous Poisson ν
0.2490
Debye Temperature
209.3
K
Sound Velocity
1,957.1
m/s
Homogeneity
0.2490
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9921
Reference Citation
The crystal structure and related material properties of ZrS3 were obtained from the Materials Project database (MP-ID: mp-9921, 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_ZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65162466
_cell_length_b 5.17848427
_cell_length_c 9.19788831
_cell_angle_alpha 97.42242663
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrS3
_chemical_formula_sum 'Zr2 S6'
_cell_volume 172.47354776
_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 0.28475845 0.65178673 1.0
Zr Zr1 1 0.75000000 0.71524155 0.34821327 1.0
S S2 1 0.25000000 0.87426438 0.17590559 1.0
S S3 1 0.75000000 0.12573562 0.82409441 1.0
S S4 1 0.75000000 0.23786358 0.44720625 1.0
S S5 1 0.25000000 0.76213642 0.55279375 1.0
S S6 1 0.75000000 0.52338434 0.82381262 1.0
S S7 1 0.25000000 0.47661566 0.17618738 1.0
