YbHfReB6

High-Entropy Materials HEA

MP-ID: mp-3294396 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

YbHfReB6

MP-ID

mp-3294396

Elements

Sites

Density

11.0398

g/cm³

Volume

362.56

Å³

Cell a

3.5470

Cell b

8.9965

Cell c

11.3618

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.60	5.6809	4.5	(0,0,2)
18.47	4.8034	2.6	(0,1,2)
25.11	3.5470	100.0	(1,0,0)
29.69	3.0087	1.4	(1,0,2)
30.84	2.8995	36.2	(0,3,1)
30.86	2.8971	33.3	(0,2,3)
31.50	2.8404	18.3	(0,0,4)
33.07	2.7086	32.0	(0,1,4)
33.80	2.6520	21.0	(0,3,2)
37.45	2.4017	1.6	(0,2,4)
38.28	2.3510	14.9	(0,3,3)
40.09	2.2491	4.1	(0,4,0)
40.17	2.2449	42.1	(1,3,1)
40.19	2.2438	39.1	(1,2,3)
40.69	2.2172	22.1	(1,0,4)
40.90	2.2063	3.1	(0,4,1)
40.96	2.2032	3.5	(0,1,5)
41.97	2.1527	39.1	(1,1,4)
42.56	2.1240	26.3	(1,3,2)
43.27	2.0912	1.3	(0,4,2)
43.90	2.0622	1.1	(0,3,4)
45.62	1.9887	2.3	(1,2,4)
46.33	1.9597	20.3	(1,3,3)
46.99	1.9338	1.2	(0,4,3)

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Energy Properties

Formation Energy/atom

-0.84875

eV/atom

Energy/atom

-20.64536

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6454

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

3.2032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

1.3759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3469

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.242

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294396

Reference Citation

The crystal structure and related material properties of YbHfReB6 were obtained from the Materials Project database (MP-ID: mp-3294396, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_YbHfReB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54700952
_cell_length_b   8.99644935
_cell_length_c   11.36177245
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHfReB6
_chemical_formula_sum   'Yb4 Hf4 Re4 B24'
_cell_volume   362.55974237
_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
  Yb  Yb0  1  0.00000000  0.32431361  0.41507341  1.0
  Yb  Yb1  1  0.00000000  0.67568639  0.58492659  1.0
  Yb  Yb2  1  0.00000000  0.82431361  0.08492659  1.0
  Yb  Yb3  1  0.00000000  0.17568639  0.91507341  1.0
  Hf  Hf4  1  0.00000000  0.94500123  0.36927246  1.0
  Hf  Hf5  1  0.00000000  0.05499877  0.63072754  1.0
  Hf  Hf6  1  0.00000000  0.44500123  0.13072754  1.0
  Hf  Hf7  1  0.00000000  0.55499877  0.86927246  1.0
  Re  Re8  1  0.00000000  0.64328880  0.31654878  1.0
  Re  Re9  1  0.00000000  0.35671120  0.68345122  1.0
  Re  Re10  1  0.00000000  0.14328880  0.18345122  1.0
  Re  Re11  1  0.00000000  0.85671120  0.81654878  1.0
  B  B12  1  0.50000000  0.55441625  0.43291147  1.0
  B  B13  1  0.50000000  0.44558375  0.56708853  1.0
  B  B14  1  0.50000000  0.05441625  0.06708853  1.0
  B  B15  1  0.50000000  0.94558375  0.93291147  1.0
  B  B16  1  0.50000000  0.75348814  0.41832393  1.0
  B  B17  1  0.50000000  0.24651186  0.58167607  1.0
  B  B18  1  0.50000000  0.25348814  0.08167607  1.0
  B  B19  1  0.50000000  0.74651186  0.91832393  1.0
  B  B20  1  0.50000000  0.79688718  0.26327290  1.0
  B  B21  1  0.50000000  0.20311282  0.73672710  1.0
  B  B22  1  0.50000000  0.29688718  0.23672710  1.0
  B  B23  1  0.50000000  0.70311282  0.76327290  1.0
  B  B24  1  0.50000000  0.63196493  0.18239710  1.0
  B  B25  1  0.50000000  0.36803507  0.81760290  1.0
  B  B26  1  0.50000000  0.13196493  0.31760290  1.0
  B  B27  1  0.50000000  0.86803507  0.68239710  1.0
  B  B28  1  0.50000000  0.98303815  0.21281198  1.0
  B  B29  1  0.50000000  0.01696185  0.78718802  1.0
  B  B30  1  0.50000000  0.48303815  0.28718802  1.0
  B  B31  1  0.50000000  0.51696185  0.71281198  1.0
  B  B32  1  0.50000000  0.59712419  0.02567265  1.0
  B  B33  1  0.50000000  0.40287581  0.97432735  1.0
  B  B34  1  0.50000000  0.09712419  0.47432735  1.0
  B  B35  1  0.50000000  0.90287581  0.52567265  1.0

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