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HfCr(BRu)2

High-Entropy Materials HEA

MP-ID: mp-3323682 · Space group: P-62m (#189)

Basic Information

Formula
HfCr(BRu)2
MP-ID
mp-3323682
Elements
4
Sites
18
Density
10.9375
g/cm³
Volume
206.89
ų
Cell a
3.0648
Å
Cell b
8.8290
Å
Cell c
8.8289
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
11.57 7.6461 78.7 (0,1,-1,-1)
11.57 7.6461 39.4 (0,0,0,1)
20.11 4.4145 15.4 (0,2,-2,-1)
20.11 4.4145 30.8 (0,1,-1,-2)
23.27 3.8231 22.1 (0,2,-2,-2)
23.27 3.8230 11.0 (0,0,0,2)
30.94 2.8900 21.3 (0,3,-3,-2)
30.94 2.8900 10.6 (0,2,-2,-3)
30.94 2.8900 10.6 (0,2,-2,1)
30.94 2.8899 21.3 (0,1,-1,-3)
31.45 2.8448 5.5 (1,1,-2,-1)
31.45 2.8448 2.7 (1,0,-1,1)
35.21 2.5487 3.9 (0,3,-3,-3)
35.21 2.5487 1.9 (0,0,0,3)
35.66 2.5175 46.3 (1,2,-3,-1)
35.66 2.5175 92.7 (1,1,-2,-2)
37.62 2.3913 95.1 (1,2,-3,-2)
37.62 2.3913 47.5 (1,0,-1,2)
40.89 2.2072 28.2 (0,4,-4,-2)
40.89 2.2072 56.5 (0,2,-2,-4)
42.63 2.1207 68.6 (0,4,-4,-3)
42.63 2.1206 68.5 (0,3,-3,-4)
42.63 2.1206 34.3 (0,1,-1,-4)
42.63 2.1206 34.3 (0,1,-1,3)
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Energy Properties

Formation Energy/atom
-0.61625
eV/atom
Energy/atom
-21.57734
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5773
eV/atom
Volume/atom
11.49
ų
c/a Ratio
2.8808

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.6132
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.012630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.6702
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.380%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3257
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.132
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3323682
Reference Citation

The crystal structure and related material properties of HfCr(BRu)2 were obtained from the Materials Project database (MP-ID: mp-3323682, 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_HfCr(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06477285
_cell_length_b   8.82896950
_cell_length_c   8.82892618
_cell_angle_alpha   120.00016669
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr(BRu)2
_chemical_formula_sum   'Hf3 Cr3 B6 Ru6'
_cell_volume   206.89314258
_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
  Hf  Hf0  1  0.00000000  0.58063648  1.00000000  1.0
  Hf  Hf1  1  0.00000000  0.41934738  0.41930793  1.0
  Hf  Hf2  1  0.00000000  0.00004046  0.58069207  1.0
  Cr  Cr3  1  0.00000000  0.82632136  0.82636207  1.0
  Cr  Cr4  1  0.00000000  0.99995929  0.17363793  1.0
  Cr  Cr5  1  0.00000000  0.17365535  0.00000000  1.0
  B  B6  1  0.50000000  0.99998850  0.00000000  1.0
  B  B7  1  0.50000000  0.80198463  1.00000000  1.0
  B  B8  1  0.50000000  0.19800373  0.19800077  1.0
  B  B9  1  0.50000000  0.00000396  0.80199923  1.0
  B  B10  1  0.00000000  0.33332953  0.66667488  1.0
  B  B11  1  0.00000000  0.66665566  0.33332512  1.0
  Ru  Ru12  1  0.50000000  0.53912529  0.72594022  1.0
  Ru  Ru13  1  0.50000000  0.18684564  0.46087834  1.0
  Ru  Ru14  1  0.50000000  0.27401713  0.81318489  1.0
  Ru  Ru15  1  0.50000000  0.81318608  0.27405978  1.0
  Ru  Ru16  1  0.50000000  0.72596730  0.53912166  1.0
  Ru  Ru17  1  0.50000000  0.46083124  0.18681511  1.0
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