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PrP2

Traditional Materials TRA

MP-ID: mp-1095637 · Space group: P2_1/c (#14)

Basic Information

Formula
PrP2
MP-ID
mp-1095637
Elements
2
Sites
12
Density
5.0685
g/cm³
Volume
265.84
ų
Cell a
6.6257
Å
Cell b
4.0722
Å
Cell c
10.2177
Å
α Angle
74.64
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.12 5.4981 10.8 (1,0,1)
18.01 4.9264 2.7 (0,0,2)
22.49 3.9534 89.0 (1,0,2)
22.64 3.9268 35.3 (0,1,0)
24.98 3.5652 42.4 (0,1,2)
25.86 3.4454 2.6 (1,1,1)
26.38 3.3781 17.0 (1,1,0)
26.91 3.3128 42.5 (2,0,0)
28.42 3.1401 27.1 (2,0,1)
28.43 3.1396 69.8 (1,1,2)
29.85 2.9931 10.1 (1,1,-1)
30.38 2.9426 34.9 (1,0,3)
32.57 2.7491 3.5 (2,0,2)
32.71 2.7375 6.4 (0,1,-2)
33.44 2.6796 1.6 (1,1,3)
35.05 2.5601 82.6 (2,1,1)
35.45 2.5321 17.4 (2,1,0)
35.48 2.5301 100.0 (1,1,-2)
36.48 2.4632 29.0 (0,0,4)
37.04 2.4269 8.7 (2,1,2)
37.62 2.3911 15.2 (0,1,4)
38.18 2.3573 2.3 (2,1,-1)
38.60 2.3324 12.2 (2,0,3)
39.01 2.3088 7.3 (1,0,4)
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Energy Properties

Formation Energy/atom
-1.17550
eV/atom
Energy/atom
-16.97820
eV/atom
Energy above Hull
0.0164
eV/atom
Uncorrected Energy
-16.9782
eV/atom
Volume/atom
22.15
ų
c/a Ratio
-

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
P · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.612
Family
Binary Alloy
Matrix Element
P · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095637
Reference Citation

The crystal structure and related material properties of PrP2 were obtained from the Materials Project database (MP-ID: mp-1095637, 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_PrP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62567979
_cell_length_b   4.07220407
_cell_length_c   10.21769746
_cell_angle_alpha   74.64113642
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrP2
_chemical_formula_sum   'Pr4 P8'
_cell_volume   265.83906130
_cell_formula_units_Z   4
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  0.31561521  0.08010309  0.14210454  1.0
  Pr  Pr1  1  0.81561521  0.91989691  0.35789546  1.0
  Pr  Pr2  1  0.68438479  0.91989691  0.85789546  1.0
  Pr  Pr3  1  0.18438479  0.08010309  0.64210454  1.0
  P  P4  1  0.66342335  0.53292101  0.16162793  1.0
  P  P5  1  0.16342335  0.46707899  0.33837207  1.0
  P  P6  1  0.33657665  0.46707899  0.83837207  1.0
  P  P7  1  0.83657665  0.53292101  0.66162793  1.0
  P  P8  1  0.37955086  0.69205155  0.45443125  1.0
  P  P9  1  0.87955086  0.30794845  0.04556875  1.0
  P  P10  1  0.62044914  0.30794845  0.54556875  1.0
  P  P11  1  0.12044914  0.69205155  0.95443125  1.0
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