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Pr2BC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078268 · Space group: C2/m (#12)

Basic Information

Formula
Pr2BC
MP-ID
mp-1078268
Elements
3
Sites
8
Density
5.5543
g/cm³
Volume
182.15
ų
Cell a
3.7162
Å
Cell b
7.0425
Å
Cell c
7.4610
Å
α Angle
83.40
°
β Angle
75.58
°
γ Angle
74.70
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
13.05 6.7835 29.8 (0,1,0)
18.42 4.8174 9.1 (0,1,-1)
24.68 3.6079 1.6 (0,0,2)
25.52 3.4899 21.8 (1,0,0)
25.69 3.4672 75.3 (1,1,0)
26.28 3.3917 90.2 (0,2,0)
27.38 3.2574 100.0 (0,1,2)
28.48 3.1338 4.9 (0,2,1)
28.63 3.1180 94.0 (0,1,-2)
29.69 3.0091 4.0 (0,2,-1)
30.90 2.8935 7.5 (1,0,-1)
31.33 2.8551 87.6 (1,1,-1)
31.57 2.8342 44.3 (1,-1,0)
31.57 2.8342 44.3 (1,2,1)
31.99 2.7981 2.8 (1,-1,1)
35.35 2.5389 4.7 (0,2,2)
35.88 2.5025 40.5 (1,-1,-1)
37.00 2.4299 20.8 (1,2,-1)
37.33 2.4087 1.3 (0,2,-2)
39.83 2.2635 26.5 (1,0,-2)
39.87 2.2612 3.7 (0,3,0)
40.40 2.2329 3.7 (1,1,-2)
40.44 2.2303 3.1 (0,1,-3)
41.20 2.1909 1.1 (0,3,1)
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Energy Properties

Formation Energy/atom
-0.37442
eV/atom
Energy/atom
-19.39979
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3998
eV/atom
Volume/atom
22.77
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
Pr · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.0777
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.957%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6098
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.932
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Interstitial Alloy
Matrix Element
Pr · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078268
Reference Citation

The crystal structure and related material properties of Pr2BC were obtained from the Materials Project database (MP-ID: mp-1078268, 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_Pr2BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71615742
_cell_length_b   7.04245001
_cell_length_c   7.46094633
_cell_angle_alpha   83.39980488
_cell_angle_beta   75.57925586
_cell_angle_gamma   74.70197867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2BC
_chemical_formula_sum   'Pr4 B2 C2'
_cell_volume   182.15307497
_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  0.79038915  0.79853790  0.62068379  1.0
  Pr  Pr1  1  0.20961085  0.20146210  0.37931621  1.0
  Pr  Pr2  1  0.44274835  0.25603001  0.85847430  1.0
  Pr  Pr3  1  0.55725165  0.74396999  0.14152570  1.0
  B  B4  1  0.07292744  0.96135811  0.89278801  1.0
  B  B5  1  0.92707256  0.03864189  0.10721199  1.0
  C  C6  1  0.87307318  0.95204780  0.30180684  1.0
  C  C7  1  0.12692582  0.04795220  0.69819316  1.0
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