Pr2Zn17
Traditional Materials TRAMP-ID: mp-976812 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Pr2Zn17
MP-ID
mp-976812
Elements
2
Sites
38
Density
7.5906
g/cm³
Volume
609.81
ų
Cell a
8.9621
Å
Cell b
8.9622
Å
Cell c
8.7661
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 25.09 | 3.5488 | 2.9 | (0,2,-2,1) |
| 25.09 | 3.5488 | 2.9 | (0,2,-2,-1) |
| 25.09 | 3.5488 | 2.9 | (2,0,-2,1) |
| 25.09 | 3.5488 | 2.9 | (2,0,-2,-1) |
| 25.10 | 3.5484 | 2.9 | (2,-2,0,1) |
| 25.10 | 3.5484 | 2.9 | (2,-2,0,-1) |
| 28.48 | 3.1335 | 12.9 | (1,1,-2,2) |
| 28.48 | 3.1335 | 12.9 | (1,1,-2,-2) |
| 28.49 | 3.1334 | 25.7 | (1,-2,1,2) |
| 28.49 | 3.1334 | 12.8 | (2,-1,-1,2) |
| 28.49 | 3.1334 | 12.9 | (2,-1,-1,-2) |
| 30.77 | 2.9057 | 2.6 | (0,2,-2,2) |
| 30.77 | 2.9057 | 2.6 | (0,2,-2,-2) |
| 30.77 | 2.9056 | 2.6 | (2,0,-2,2) |
| 30.77 | 2.9056 | 2.6 | (2,0,-2,-2) |
| 30.77 | 2.9055 | 2.5 | (2,-2,0,2) |
| 30.77 | 2.9055 | 2.5 | (2,-2,0,-2) |
| 32.17 | 2.7822 | 1.8 | (1,2,-3,1) |
| 32.17 | 2.7822 | 1.8 | (1,2,-3,-1) |
| 32.17 | 2.7822 | 1.8 | (2,1,-3,1) |
| 32.17 | 2.7822 | 1.8 | (2,1,-3,-1) |
| 32.18 | 2.7820 | 3.7 | (1,-3,2,1) |
| 32.18 | 2.7820 | 1.8 | (3,-1,-2,1) |
| 32.18 | 2.7820 | 1.8 | (3,-1,-2,-1) |
Energy Properties
Formation Energy/atom
-0.26426
eV/atom
Energy/atom
-1.89619
eV/atom
Energy above Hull
0.0027
eV/atom
Uncorrected Energy
-11.3556
eV/atom
Volume/atom
16.05
ų
c/a Ratio
0.9781
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
0.774
Family
Zn-based Alloy
Matrix Element
Zn · 0.895
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976812
Reference Citation
The crystal structure and related material properties of Pr2Zn17 were obtained from the Materials Project database (MP-ID: mp-976812, 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 8.96212418
_cell_length_b 8.96216842
_cell_length_c 8.76610289
_cell_angle_alpha 89.99999841
_cell_angle_beta 89.99994875
_cell_angle_gamma 119.99282690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Zn17
_chemical_formula_sum 'Pr4 Zn34'
_cell_volume 609.80732963
_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 0.99996328 0.00004099 0.24999929 1.0
Pr Pr1 1 0.00003545 0.99996386 0.75000050 1.0
Pr Pr2 1 0.33345413 0.66653766 0.75000230 1.0
Pr Pr3 1 0.66653720 0.33346064 0.25000165 1.0
Zn Zn4 1 0.16248855 0.32503682 0.98250588 1.0
Zn Zn5 1 0.83749434 0.67495101 0.48251459 1.0
Zn Zn6 1 0.67497211 0.83751531 0.98251443 1.0
Zn Zn7 1 0.16265783 0.83734557 0.98261400 1.0
Zn Zn8 1 0.83732511 0.16266908 0.48260698 1.0
Zn Zn9 1 0.32504193 0.16249179 0.48251859 1.0
Zn Zn10 1 0.83749935 0.67494240 0.01750019 1.0
Zn Zn11 1 0.83732515 0.16267058 0.01738725 1.0
Zn Zn12 1 0.32507140 0.16251300 0.01748909 1.0
Zn Zn13 1 0.67494558 0.83749982 0.51749494 1.0
Zn Zn14 1 0.16266323 0.83732577 0.51737962 1.0
Zn Zn15 1 0.16248555 0.32504459 0.51749639 1.0
Zn Zn16 1 0.33017219 0.95555510 0.25000125 1.0
Zn Zn17 1 0.66981147 0.04443696 0.74999976 1.0
Zn Zn18 1 0.04416924 0.37458921 0.24999925 1.0
Zn Zn19 1 0.62496906 0.67014220 0.25000132 1.0
Zn Zn20 1 0.37503343 0.32986335 0.75000043 1.0
Zn Zn21 1 0.95583115 0.62542261 0.74999911 1.0
Zn Zn22 1 0.37457187 0.04415148 0.74999881 1.0
Zn Zn23 1 0.67013263 0.62497694 0.75000073 1.0
Zn Zn24 1 0.95553253 0.33018575 0.74999262 1.0
Zn Zn25 1 0.04444818 0.66982121 0.24999710 1.0
Zn Zn26 1 0.32986683 0.37502931 0.24999832 1.0
Zn Zn27 1 0.62541794 0.95583833 0.24999945 1.0
Zn Zn28 1 0.49999154 0.99999373 0.00000183 1.0
Zn Zn29 1 0.49998379 0.99998517 0.49999839 1.0
Zn Zn30 1 0.00002302 0.50002074 0.99999834 1.0
Zn Zn31 1 0.49999789 0.50000109 0.00000235 1.0
Zn Zn32 1 0.49999773 0.49998786 0.50000179 1.0
Zn Zn33 1 0.99999113 0.50000295 0.49999356 1.0
Zn Zn34 1 0.33326698 0.66675150 0.10390900 1.0
Zn Zn35 1 0.66673318 0.33324458 0.60391468 1.0
Zn Zn36 1 0.66674497 0.33326126 0.89608442 1.0
Zn Zn37 1 0.33325105 0.66673081 0.39609583 1.0
