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Y5Zr3(ReB6)4

High-Entropy Materials HEA

MP-ID: mp-3297811 · Space group: Pm (#6)

Basic Information

Formula
Y5Zr3(ReB6)4
MP-ID
mp-3297811
Elements
4
Sites
36
Density
7.5943
g/cm³
Volume
376.63
ų
Cell a
3.6287
Å
Cell b
9.0602
Å
Cell c
11.4559
Å
α Angle
89.98
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
12.45 7.1075 2.1 (0,1,1)
12.46 7.1052 2.5 (0,1,-1)
15.47 5.7279 20.7 (0,0,2)
18.32 4.8423 9.6 (0,1,2)
18.33 4.8408 11.0 (0,1,-2)
21.09 4.2132 11.8 (0,2,1)
21.09 4.2122 10.7 (0,2,-1)
24.53 3.6287 100.0 (1,0,0)
25.31 3.5193 2.9 (0,1,3)
25.31 3.5184 2.1 (0,1,-3)
29.13 3.0653 7.7 (1,0,2)
30.61 2.9205 14.5 (0,3,1)
30.61 2.9202 13.8 (0,2,3)
30.62 2.9201 16.8 (0,3,-1)
30.62 2.9192 12.1 (0,2,-3)
30.79 2.9038 4.2 (1,1,2)
30.80 2.9035 4.9 (1,1,-2)
31.23 2.8640 13.9 (0,0,4)
32.57 2.7495 6.5 (1,2,1)
32.57 2.7492 5.8 (1,2,-1)
32.79 2.7310 18.7 (0,1,4)
32.80 2.7305 20.0 (0,1,-4)
33.54 2.6719 11.1 (0,3,2)
33.55 2.6711 10.8 (0,3,-2)
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Energy Properties

Formation Energy/atom
-0.79175
eV/atom
Energy/atom
-16.22987
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2299
eV/atom
Volume/atom
10.46
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
0.0070
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.9957
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2782
J/mol·K
Ω Parameter
0.5464
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.808%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3194
smaller = more stable mixing
VEC
3.528
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.022
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7182
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297811
Reference Citation

The crystal structure and related material properties of Y5Zr3(ReB6)4 were obtained from the Materials Project database (MP-ID: mp-3297811, 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_Y5Zr3(ReB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62868535
_cell_length_b   9.06024138
_cell_length_c   11.45586527
_cell_angle_alpha   89.98132068
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Zr3(ReB6)4
_chemical_formula_sum   'Y5 Zr3 Re4 B24'
_cell_volume   376.63177189
_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
  Y  Y0  1  0.00000000  0.32228551  0.41344526  1.0
  Y  Y1  1  0.00000000  0.67738988  0.58610162  1.0
  Y  Y2  1  0.00000000  0.82207370  0.08584642  1.0
  Y  Y3  1  0.00000000  0.17847036  0.91446831  1.0
  Y  Y4  1  0.00000000  0.94438217  0.37246555  1.0
  Zr  Zr5  1  0.00000000  0.05658388  0.63053180  1.0
  Zr  Zr6  1  0.00000000  0.44443961  0.12698146  1.0
  Zr  Zr7  1  0.00000000  0.55583906  0.87233806  1.0
  Re  Re8  1  0.00000000  0.63548465  0.31700783  1.0
  Re  Re9  1  0.00000000  0.36016807  0.68309345  1.0
  Re  Re10  1  0.00000000  0.14380526  0.17841323  1.0
  Re  Re11  1  0.00000000  0.85953801  0.81925787  1.0
  B  B12  1  0.50000000  0.55194565  0.43231589  1.0
  B  B13  1  0.50000000  0.44508979  0.56767988  1.0
  B  B14  1  0.50000000  0.05489686  0.06650601  1.0
  B  B15  1  0.50000000  0.94585813  0.93299270  1.0
  B  B16  1  0.50000000  0.74734894  0.41726414  1.0
  B  B17  1  0.50000000  0.24858058  0.58315320  1.0
  B  B18  1  0.50000000  0.25249311  0.08094123  1.0
  B  B19  1  0.50000000  0.74848863  0.91822212  1.0
  B  B20  1  0.50000000  0.79143865  0.26402798  1.0
  B  B21  1  0.50000000  0.20622459  0.73606119  1.0
  B  B22  1  0.50000000  0.29464198  0.23359566  1.0
  B  B23  1  0.50000000  0.70612150  0.76512435  1.0
  B  B24  1  0.50000000  0.62902448  0.18343745  1.0
  B  B25  1  0.50000000  0.37053698  0.81652027  1.0
  B  B26  1  0.50000000  0.13259713  0.31400061  1.0
  B  B27  1  0.50000000  0.86981818  0.68455353  1.0
  B  B28  1  0.50000000  0.98403051  0.21160179  1.0
  B  B29  1  0.50000000  0.01771275  0.78734814  1.0
  B  B30  1  0.50000000  0.48086852  0.28582086  1.0
  B  B31  1  0.50000000  0.51819278  0.71347290  1.0
  B  B32  1  0.50000000  0.60080308  0.02676229  1.0
  B  B33  1  0.50000000  0.40019949  0.97221912  1.0
  B  B34  1  0.50000000  0.10332057  0.47567472  1.0
  B  B35  1  0.50000000  0.89930795  0.53074915  1.0
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