PrZnSbO
Elasticity Data ELAMP-ID: mp-975646 · Space group: P4/nmm (#129)
Basic Information
Formula
PrZnSbO
MP-ID
mp-975646
Elements
4
Sites
8
Density
6.6695
g/cm³
Volume
171.33
ų
Cell a
4.2095
Å
Cell b
4.2095
Å
Cell c
9.6690
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
tP
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 |
|---|---|---|---|
| 28.11 | 3.1747 | 100.0 | (1,0,2) |
| 30.02 | 2.9766 | 23.4 | (1,1,0) |
| 31.45 | 2.8448 | 16.2 | (1,1,1) |
| 35.07 | 2.5591 | 21.9 | (1,0,3) |
| 35.41 | 2.5347 | 23.7 | (1,1,2) |
| 37.20 | 2.4173 | 1.1 | (0,0,4) |
| 41.29 | 2.1867 | 4.8 | (1,1,3) |
| 42.97 | 2.1048 | 35.5 | (2,0,0) |
| 43.16 | 2.0962 | 5.0 | (1,0,4) |
| 46.99 | 1.9338 | 8.6 | (0,0,5) |
| 48.52 | 1.8764 | 24.3 | (1,1,4) |
| 52.14 | 1.7542 | 35.7 | (2,1,2) |
| 56.62 | 1.6256 | 10.9 | (2,1,3) |
| 56.77 | 1.6216 | 6.9 | (1,1,5) |
| 57.16 | 1.6115 | 1.3 | (0,0,6) |
| 58.11 | 1.5874 | 1.3 | (2,0,4) |
| 61.63 | 1.5050 | 1.1 | (1,0,6) |
| 62.40 | 1.4883 | 11.3 | (2,2,0) |
| 62.54 | 1.4853 | 3.2 | (2,1,4) |
| 65.55 | 1.4240 | 12.6 | (2,0,5) |
| 69.79 | 1.3476 | 7.4 | (3,0,2) |
| 70.78 | 1.3312 | 4.3 | (3,1,0) |
| 71.55 | 1.3187 | 3.1 | (3,1,1) |
| 71.94 | 1.3124 | 7.5 | (1,0,7) |
Energy Properties
Formation Energy/atom
-1.81423
eV/atom
Energy/atom
-5.59727
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.4255
eV/atom
Volume/atom
21.42
ų
c/a Ratio
2.2970
Electronic Properties
Metallic
Non-metal
Band Gap
0.121
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
61.109
GPa
GVRH
17.240
GPa
Young's Modulus E
47.274
GPa
Poisson Ratio ν
0.371
Pugh Ratio K/G
3.545
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
9.073
Lame λ
49.616
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
9.0730
Homogeneous Poisson ν
0.3710
Debye Temperature
238.0
K
Sound Velocity
1,812.8
m/s
Homogeneity
0.3710
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975646
Reference Citation
The crystal structure and related material properties of PrZnSbO were obtained from the Materials Project database (MP-ID: mp-975646, 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_PrZnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20950300
_cell_length_b 4.20950300
_cell_length_c 9.66900500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnSbO
_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'
_cell_volume 171.33395164
_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
Pr Pr0 1 0.50000000 0.00000000 0.11773900 1.0
Pr Pr1 1 0.00000000 0.50000000 0.88226100 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.00000000 0.68134800 1.0
Sb Sb5 1 0.00000000 0.50000000 0.31865200 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
