Yb(ReB)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294690 · Space group: P4_2/n (#86)

Materials Project API

Basic Information

Formula

Yb(ReB)4

MP-ID

mp-3294690

Elements

Sites

Density

13.9409

g/cm³

Volume

228.96

Å³

Cell a

7.3519

Cell b

7.3519

Cell c

4.2360

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/n

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

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
17.06	5.1986	31.9	(1,1,0)
24.21	3.6760	3.9	(2,0,0)
24.25	3.6704	24.4	(1,0,1)
27.15	3.2839	53.5	(1,1,1)
34.51	2.5993	6.3	(2,2,0)
34.53	2.5973	100.0	(2,1,1)
38.73	2.3249	87.3	(3,1,0)
40.73	2.2155	70.1	(2,2,1)
42.62	2.1212	5.1	(3,0,1)
44.45	2.0381	25.4	(3,1,1)
44.52	2.0352	45.5	(1,0,2)
46.29	1.9615	9.1	(1,1,2)
49.60	1.8380	20.8	(4,0,0)
49.62	1.8373	29.5	(3,2,1)
49.68	1.8352	4.4	(2,0,2)
52.83	1.7329	5.0	(3,3,0)
55.93	1.6439	4.9	(4,2,0)
55.95	1.6434	5.6	(4,1,1)
56.01	1.6419	2.6	(2,2,2)
57.46	1.6039	4.2	(3,3,1)
57.51	1.6025	29.3	(3,0,2)
58.99	1.5657	1.3	(3,1,2)
64.64	1.4418	11.9	(5,1,0)
67.42	1.3891	6.0	(5,0,1)

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Energy Properties

Formation Energy/atom

-0.42468

eV/atom

Energy/atom

-31.04215

eV/atom

Energy above Hull

0.0038

eV/atom

Uncorrected Energy

-31.0422

eV/atom

Volume/atom

12.72

Å³

c/a Ratio

0.5762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

Re · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

2.7624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.433%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2813

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Re-rich Multi-Component

Matrix Element

Re · 0.444

Related Tasks

Related computation task IDs (1)

aaahfluw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294690

Reference Citation

The crystal structure and related material properties of Yb(ReB)4 were obtained from the Materials Project database (MP-ID: mp-3294690, 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_Yb(ReB)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35193956
_cell_length_b   7.35193956
_cell_length_c   4.23602807
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(ReB)4
_chemical_formula_sum   'Yb2 Re8 B8'
_cell_volume   228.96161794
_cell_formula_units_Z   2
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  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.50000000  1.0
  Re  Re2  1  0.13292496  0.37133053  0.85934990  1.0
  Re  Re3  1  0.86707504  0.62866947  0.85934990  1.0
  Re  Re4  1  0.87133053  0.36707504  0.35934990  1.0
  Re  Re5  1  0.12866947  0.63292496  0.35934990  1.0
  Re  Re6  1  0.36707504  0.12866947  0.64065010  1.0
  Re  Re7  1  0.63292496  0.87133053  0.64065010  1.0
  Re  Re8  1  0.62866947  0.13292496  0.14065010  1.0
  Re  Re9  1  0.37133053  0.86707504  0.14065010  1.0
  B  B10  1  0.67402000  0.81670006  0.13655601  1.0
  B  B11  1  0.32598000  0.18329994  0.13655601  1.0
  B  B12  1  0.31670006  0.82598000  0.63655601  1.0
  B  B13  1  0.68329994  0.17402000  0.63655601  1.0
  B  B14  1  0.82598000  0.68329994  0.36344399  1.0
  B  B15  1  0.17402000  0.31670006  0.36344399  1.0
  B  B16  1  0.18329994  0.67402000  0.86344399  1.0
  B  B17  1  0.81670006  0.32598000  0.86344399  1.0

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