Pr2Zn17
Traditional Materials TRAMP-ID: mp-30710 · Space group: R-3m (#166)
Basic Information
Formula
Pr2Zn17
MP-ID
mp-30710
Elements
2
Sites
19
Density
7.6012
g/cm³
Volume
304.48
ų
Cell a
6.7750
Å
Cell b
6.7750
Å
Cell c
6.7750
Å
α Angle
82.97
°
β Angle
82.97
°
γ Angle
82.97
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 23.88 | 3.7258 | 4.5 | (1,1,-1) |
| 26.67 | 3.3419 | 5.0 | (2,0,0) |
| 28.53 | 3.1288 | 31.5 | (2,1,0) |
| 29.61 | 3.0167 | 3.9 | (2,1,1) |
| 29.61 | 3.0167 | 1.9 | (1,2,1) |
| 31.20 | 2.8666 | 1.7 | (2,0,-1) |
| 33.43 | 2.6804 | 3.7 | (2,1,-1) |
| 33.43 | 2.6804 | 7.4 | (2,-1,1) |
| 34.62 | 2.5910 | 29.9 | (2,-1,-1) |
| 34.62 | 2.5910 | 14.9 | (1,-2,1) |
| 35.87 | 2.5036 | 30.6 | (2,2,0) |
| 36.20 | 2.4816 | 2.8 | (2,2,1) |
| 40.19 | 2.2439 | 25.5 | (2,0,-2) |
| 40.19 | 2.2438 | 51.1 | (2,-2,0) |
| 40.49 | 2.2279 | 100.0 | (3,0,0) |
| 40.49 | 2.2279 | 19.5 | (0,3,0) |
| 41.29 | 2.1864 | 8.9 | (3,1,0) |
| 41.29 | 2.1864 | 8.9 | (3,0,1) |
| 41.38 | 2.1822 | 41.7 | (2,2,2) |
| 41.59 | 2.1717 | 15.5 | (3,1,1) |
| 41.59 | 2.1717 | 7.8 | (1,3,1) |
| 45.45 | 1.9956 | 14.0 | (3,1,-1) |
| 45.45 | 1.9956 | 28.1 | (3,-1,1) |
| 46.26 | 1.9625 | 4.6 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.26693
eV/atom
Energy/atom
-1.89886
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.3582
eV/atom
Volume/atom
16.03
ų
c/a Ratio
1.0000
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.895
Element Family
N/A
Solute Fraction
0.105
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.775
Family
Zn-based Alloy
Matrix Element
Zn · 0.895
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30710
Reference Citation
The crystal structure and related material properties of Pr2Zn17 were obtained from the Materials Project database (MP-ID: mp-30710, 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_Pr2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77496029
_cell_length_b 6.77495883
_cell_length_c 6.77496026
_cell_angle_alpha 82.96534912
_cell_angle_beta 82.96535979
_cell_angle_gamma 82.96534439
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Zn17
_chemical_formula_sum 'Pr2 Zn17'
_cell_volume 304.47834880
_cell_formula_units_Z 1
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 0.66335134 0.66335134 0.66335134 1.0
Pr Pr1 1 0.33664866 0.33664866 0.33664866 1.0
Zn Zn2 1 0.34856050 0.34856050 0.83912826 1.0
Zn Zn3 1 0.34856050 0.83912826 0.34856050 1.0
Zn Zn4 1 0.09854734 0.09854734 0.09854734 1.0
Zn Zn5 1 0.90145266 0.90145266 0.90145266 1.0
Zn Zn6 1 0.00000000 -0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 -0.00000000 -0.00000000 1.0
Zn Zn8 1 0.00000000 0.50000000 -0.00000000 1.0
Zn Zn9 1 0.70890872 0.29109128 -0.00000000 1.0
Zn Zn10 1 0.00000000 0.70890872 0.29109128 1.0
Zn Zn11 1 0.29109128 -0.00000000 0.70890872 1.0
Zn Zn12 1 0.29109128 0.70890872 0.00000000 1.0
Zn Zn13 1 -0.00000000 0.29109128 0.70890872 1.0
Zn Zn14 1 0.70890872 0.00000000 0.29109128 1.0
Zn Zn15 1 0.65143950 0.16087174 0.65143950 1.0
Zn Zn16 1 0.65143950 0.65143950 0.16087174 1.0
Zn Zn17 1 0.16087174 0.65143950 0.65143950 1.0
Zn Zn18 1 0.83912826 0.34856050 0.34856050 1.0
