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Pa(CrB3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3246045 · Space group: Immm (#71)

Basic Information

Formula
Pa(CrB3)2
MP-ID
mp-3246045
Elements
3
Sites
9
Density
8.1498
g/cm³
Volume
81.48
ų
Cell a
5.4653
Å
Cell b
5.4653
Å
Cell c
5.4653
Å
α Angle
147.55
°
β Angle
107.85
°
γ Angle
81.35
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.44 5.0839 100.0 (0,1,-1)
21.44 4.1450 42.6 (1,1,-1)
27.72 3.2181 67.8 (1,-1,1)
31.21 2.8659 76.3 (1,0,-1)
32.45 2.7593 8.6 (0,0,1)
32.45 2.7593 8.6 (1,-1,0)
35.31 2.5419 35.2 (0,2,-2)
35.35 2.5392 86.4 (1,2,-2)
39.22 2.2969 46.7 (1,1,-2)
39.22 2.2969 46.7 (2,0,-1)
42.23 2.1402 45.3 (0,1,-2)
42.23 2.1402 45.3 (1,-2,1)
43.58 2.0770 15.6 (1,-2,2)
43.68 2.0725 6.8 (2,2,-2)
44.20 2.0491 8.1 (2,1,-2)
52.10 1.7556 1.6 (1,-1,2)
52.10 1.7556 1.6 (2,-2,1)
52.52 1.7424 2.9 (1,3,-3)
52.52 1.7424 2.9 (3,1,-1)
52.98 1.7285 1.6 (1,2,-3)
52.98 1.7285 3.2 (2,1,0)
52.98 1.7285 1.6 (3,0,-1)
54.12 1.6946 27.5 (0,3,-3)
55.45 1.6571 10.9 (2,2,-3)
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Energy Properties

Formation Energy/atom
-0.60158
eV/atom
Energy/atom
-17.38834
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.3883
eV/atom
Volume/atom
9.05
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.5370
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.366%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2089
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.630
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
Interstitial Alloy
Matrix Element
B · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246045
Reference Citation

The crystal structure and related material properties of Pa(CrB3)2 were obtained from the Materials Project database (MP-ID: mp-3246045, 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_Pa(CrB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46526686
_cell_length_b   5.46526741
_cell_length_c   5.46526794
_cell_angle_alpha   147.54921377
_cell_angle_beta   107.85210375
_cell_angle_gamma   81.34909564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa(CrB3)2
_chemical_formula_sum   'Pa1 Cr2 B6'
_cell_volume   81.47938011
_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
  Pa  Pa0  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.84447470  0.84447470  0.00000000  1.0
  Cr  Cr2  1  0.15552530  0.15552530  1.00000000  1.0
  B  B3  1  0.14392974  0.50000000  0.64392974  1.0
  B  B4  1  0.85607026  0.50000000  0.35607026  1.0
  B  B5  1  0.43446240  0.69540524  0.73905716  1.0
  B  B6  1  0.04365192  0.30459476  0.73905716  1.0
  B  B7  1  0.95634808  0.69540524  0.26094284  1.0
  B  B8  1  0.56553760  0.30459476  0.26094284  1.0
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