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PaNbCrB6

High-Entropy Materials HEA

MP-ID: mp-3322951 · Space group: Pbam (#55)

Basic Information

Formula
PaNbCrB6
MP-ID
mp-3322951
Elements
4
Sites
36
Density
8.3638
g/cm³
Volume
350.07
ų
Cell a
3.5033
Å
Cell b
8.8900
Å
Cell c
11.2404
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
12.70 6.9727 11.2 (0,1,1)
15.77 5.6202 10.2 (0,0,2)
18.68 4.7505 44.4 (0,1,2)
19.98 4.4450 8.9 (0,2,0)
21.50 4.1335 19.4 (0,2,1)
25.42 3.5033 100.0 (1,0,0)
25.55 3.4864 5.9 (0,2,2)
25.80 3.4527 1.4 (0,1,3)
28.51 3.1304 4.0 (1,1,1)
30.06 2.9730 6.2 (1,0,2)
31.21 2.8654 61.9 (0,3,1)
31.22 2.8648 57.5 (0,2,3)
31.74 2.8195 30.5 (1,1,2)
31.85 2.8101 25.3 (0,0,4)
32.54 2.7514 6.1 (1,2,0)
33.44 2.6794 39.2 (0,1,4)
33.53 2.6725 16.6 (1,2,1)
34.21 2.6213 14.6 (0,3,2)
36.36 2.4712 5.7 (1,2,2)
36.54 2.4591 1.6 (1,1,3)
38.74 2.3243 4.7 (0,3,3)
40.59 2.2225 2.1 (0,4,0)
40.68 2.2180 73.3 (1,3,1)
40.68 2.2177 68.4 (1,2,3)
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Energy Properties

Formation Energy/atom
-0.69673
eV/atom
Energy/atom
-18.55690
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5569
eV/atom
Volume/atom
9.72
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
0.0148
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
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
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
0.5868
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.502%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2171
smaller = more stable mixing
VEC
3.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.938
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3322951
Reference Citation

The crystal structure and related material properties of PaNbCrB6 were obtained from the Materials Project database (MP-ID: mp-3322951, 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_PaNbCrB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50327262
_cell_length_b   8.88995237
_cell_length_c   11.24035052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaNbCrB6
_chemical_formula_sum   'Pa4 Nb4 Cr4 B24'
_cell_volume   350.06865295
_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
  Pa  Pa0  1  0.00000000  0.82322071  0.08605417  1.0
  Pa  Pa1  1  0.00000000  0.17677929  0.91394583  1.0
  Pa  Pa2  1  0.00000000  0.32322071  0.41394583  1.0
  Pa  Pa3  1  0.00000000  0.67677929  0.58605417  1.0
  Nb  Nb4  1  0.00000000  0.44477680  0.12811178  1.0
  Nb  Nb5  1  0.00000000  0.55522320  0.87188822  1.0
  Nb  Nb6  1  0.00000000  0.94477680  0.37188822  1.0
  Nb  Nb7  1  0.00000000  0.05522320  0.62811178  1.0
  Cr  Cr8  1  0.00000000  0.14397888  0.18233268  1.0
  Cr  Cr9  1  0.00000000  0.85602112  0.81766732  1.0
  Cr  Cr10  1  0.00000000  0.64397888  0.31766732  1.0
  Cr  Cr11  1  0.00000000  0.35602112  0.68233268  1.0
  B  B12  1  0.50000000  0.05496551  0.06779314  1.0
  B  B13  1  0.50000000  0.94503449  0.93220686  1.0
  B  B14  1  0.50000000  0.55496551  0.43220686  1.0
  B  B15  1  0.50000000  0.44503449  0.56779314  1.0
  B  B16  1  0.50000000  0.25358906  0.08255869  1.0
  B  B17  1  0.50000000  0.74641094  0.91744131  1.0
  B  B18  1  0.50000000  0.75358906  0.41744131  1.0
  B  B19  1  0.50000000  0.24641094  0.58255869  1.0
  B  B20  1  0.50000000  0.29605102  0.23581365  1.0
  B  B21  1  0.50000000  0.70394898  0.76418635  1.0
  B  B22  1  0.50000000  0.79605102  0.26418635  1.0
  B  B23  1  0.50000000  0.20394898  0.73581365  1.0
  B  B24  1  0.50000000  0.13028690  0.31713986  1.0
  B  B25  1  0.50000000  0.86971310  0.68286014  1.0
  B  B26  1  0.50000000  0.63028690  0.18286014  1.0
  B  B27  1  0.50000000  0.36971310  0.81713986  1.0
  B  B28  1  0.50000000  0.48300223  0.28600468  1.0
  B  B29  1  0.50000000  0.51699777  0.71399532  1.0
  B  B30  1  0.50000000  0.98300223  0.21399532  1.0
  B  B31  1  0.50000000  0.01699777  0.78600468  1.0
  B  B32  1  0.50000000  0.10061113  0.47320352  1.0
  B  B33  1  0.50000000  0.89938887  0.52679648  1.0
  B  B34  1  0.50000000  0.60061113  0.02679648  1.0
  B  B35  1  0.50000000  0.39938887  0.97320352  1.0
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