Navigation

HEAS Data Platform · Materials Science Database

PrCo3

Traditional Materials TRA

MP-ID: mp-571334 · Space group: R-3m (#166)

Basic Information

Formula
PrCo3
MP-ID
mp-571334
Elements
2
Sites
12
Density
8.4176
g/cm³
Volume
188.02
ų
Cell a
8.8652
Å
Cell b
8.8652
Å
Cell c
8.8652
Å
α Angle
33.40
°
β Angle
33.40
°
γ Angle
33.40
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.44 4.3459 7.5 (1,0,0)
20.44 4.3459 3.7 (0,1,0)
21.25 4.1815 5.6 (2,2,2)
24.67 3.6090 4.2 (2,1,1)
24.67 3.6089 2.1 (1,2,1)
32.11 2.7876 1.9 (3,3,3)
32.18 2.7820 30.8 (2,2,3)
32.18 2.7820 61.6 (3,2,2)
35.11 2.5563 80.2 (3,3,2)
35.23 2.5476 100.0 (1,0,-1)
36.88 2.4370 1.8 (2,1,0)
41.07 2.1978 50.4 (1,1,-1)
41.07 2.1978 25.2 (1,-1,1)
41.40 2.1810 2.3 (4,3,3)
41.40 2.1810 1.2 (3,4,3)
41.51 2.1756 95.1 (3,2,1)
41.51 2.1756 95.1 (3,1,2)
41.56 2.1729 7.6 (0,0,2)
41.56 2.1729 15.1 (2,0,0)
43.28 2.0907 23.7 (4,4,4)
43.48 2.0813 17.4 (2,2,0)
44.73 2.0261 8.3 (4,3,4)
44.73 2.0261 16.7 (4,4,3)
44.88 2.0197 9.2 (1,1,3)
Get direct link

Energy Properties

Formation Energy/atom
0.02660
eV/atom
Energy/atom
-17.25007
eV/atom
Energy above Hull
0.0281
eV/atom
Uncorrected Energy
-6.5383
eV/atom
Volume/atom
15.67
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
10.0689
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.053550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Co-based Alloy
Matrix Element
Co · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-571334
Reference Citation

The crystal structure and related material properties of PrCo3 were obtained from the Materials Project database (MP-ID: mp-571334, 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_PrCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86520540
_cell_length_b   8.86520499
_cell_length_c   8.86520618
_cell_angle_alpha   33.40112975
_cell_angle_beta   33.40113261
_cell_angle_gamma   33.40112869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCo3
_chemical_formula_sum   'Pr3 Co9'
_cell_volume   188.02183884
_cell_formula_units_Z   3
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  0.86035700  0.86035700  0.86035700  1.0
  Pr  Pr1  1  0.13964300  0.13964300  0.13964300  1.0
  Pr  Pr2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.91790900  0.42244000  0.42244000  1.0
  Co  Co4  1  0.33375800  0.33375800  0.33375800  1.0
  Co  Co5  1  0.57756000  0.57756000  0.08209100  1.0
  Co  Co6  1  0.42244000  0.42244000  0.91790900  1.0
  Co  Co7  1  0.66624200  0.66624200  0.66624200  1.0
  Co  Co8  1  0.42244000  0.91790900  0.42244000  1.0
  Co  Co9  1  0.57756000  0.08209100  0.57756000  1.0
  Co  Co10  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co11  1  0.08209100  0.57756000  0.57756000  1.0
Get direct link