YLuB6Rh

High-Entropy Materials HEA

MP-ID: mp-3294322 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

YLuB6Rh

MP-ID

mp-3294322

Elements

Sites

Density

7.6297

g/cm³

Volume

375.77

Å³

Cell a

3.6134

Cell b

9.0873

Cell c

11.4439

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
12.44	7.1165	23.3	(0,1,1)
15.49	5.7219	3.3	(0,0,2)
18.32	4.8420	11.8	(0,1,2)
19.54	4.5437	5.0	(0,2,0)
24.64	3.6134	100.0	(1,0,0)
25.32	3.5173	4.3	(0,1,3)
27.69	3.2219	7.8	(1,1,1)
30.53	2.9283	31.2	(0,3,1)
30.60	2.9215	30.5	(0,2,3)
30.88	2.8959	4.8	(1,1,2)
31.26	2.8610	28.5	(0,0,4)
31.64	2.8281	3.1	(1,2,0)
32.61	2.7455	1.4	(1,2,1)
32.82	2.7289	19.1	(0,1,4)
33.47	2.6771	35.4	(0,3,2)
35.62	2.5204	4.5	(1,1,3)
37.14	2.4210	6.2	(0,2,4)
37.93	2.3722	14.5	(0,3,3)
39.62	2.2750	40.2	(1,3,1)
39.67	2.2719	39.4	(1,2,3)
39.67	2.2718	2.0	(0,4,0)
40.20	2.2430	35.9	(1,0,4)
40.48	2.2283	6.3	(0,4,1)
40.65	2.2195	8.2	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.74842

eV/atom

Energy/atom

-14.81596

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8160

eV/atom

Volume/atom

10.44

Å³

c/a Ratio

3.1670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0268

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

1.0912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.847%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3528

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.025

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294322

Reference Citation

The crystal structure and related material properties of YLuB6Rh were obtained from the Materials Project database (MP-ID: mp-3294322, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_YLuB6Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61342787
_cell_length_b   9.08729475
_cell_length_c   11.44385900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YLuB6Rh
_chemical_formula_sum   'Y4 Lu4 B24 Rh4'
_cell_volume   375.77380558
_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
  Y  Y0  1  0.00000000  0.32131355  0.41414349  1.0
  Y  Y1  1  0.00000000  0.67868645  0.58585651  1.0
  Y  Y2  1  0.00000000  0.82131355  0.08585651  1.0
  Y  Y3  1  0.00000000  0.17868645  0.91414349  1.0
  Lu  Lu4  1  0.00000000  0.94420644  0.37335427  1.0
  Lu  Lu5  1  0.00000000  0.05579356  0.62664573  1.0
  Lu  Lu6  1  0.00000000  0.44420644  0.12664573  1.0
  Lu  Lu7  1  0.00000000  0.55579356  0.87335427  1.0
  B  B8  1  0.50000000  0.55430325  0.43363958  1.0
  B  B9  1  0.50000000  0.44569675  0.56636042  1.0
  B  B10  1  0.50000000  0.05430325  0.06636042  1.0
  B  B11  1  0.50000000  0.94569675  0.93363958  1.0
  B  B12  1  0.50000000  0.75087357  0.41931620  1.0
  B  B13  1  0.50000000  0.24912643  0.58068380  1.0
  B  B14  1  0.50000000  0.25087357  0.08068380  1.0
  B  B15  1  0.50000000  0.74912643  0.91931620  1.0
  B  B16  1  0.50000000  0.79399736  0.26426970  1.0
  B  B17  1  0.50000000  0.20600264  0.73572930  1.0
  B  B18  1  0.50000000  0.29399736  0.23573030  1.0
  B  B19  1  0.50000000  0.70600264  0.76427070  1.0
  B  B20  1  0.50000000  0.63158488  0.18328566  1.0
  B  B21  1  0.50000000  0.36841512  0.81671434  1.0
  B  B22  1  0.50000000  0.13158488  0.31671434  1.0
  B  B23  1  0.50000000  0.86841512  0.68328566  1.0
  B  B24  1  0.50000000  0.98278928  0.21368510  1.0
  B  B25  1  0.50000000  0.01721072  0.78631490  1.0
  B  B26  1  0.50000000  0.48278928  0.28631490  1.0
  B  B27  1  0.50000000  0.51721072  0.71368510  1.0
  B  B28  1  0.50000000  0.60496244  0.02840848  1.0
  B  B29  1  0.50000000  0.39503756  0.97159152  1.0
  B  B30  1  0.50000000  0.10496244  0.47159152  1.0
  B  B31  1  0.50000000  0.89503756  0.52840848  1.0
  Rh  Rh32  1  0.00000000  0.64050793  0.31949702  1.0
  Rh  Rh33  1  0.00000000  0.35949207  0.68050298  1.0
  Rh  Rh34  1  0.00000000  0.14050793  0.18050298  1.0
  Rh  Rh35  1  0.00000000  0.85949207  0.81949702  1.0

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