YB2Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024941 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YB2Rh3

MP-ID

mp-1024941

Elements

Sites

Density

8.8428

g/cm³

Volume

78.73

Å³

Cell a

3.1482

Cell b

5.3737

Cell c

5.3736

α Angle

60.00

β Angle

90.00

γ Angle

90.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.07	4.6538	2.4	(0,1,-1,1)
19.07	4.6537	2.4	(0,1,-1,0)
19.07	4.6537	2.4	(0,0,0,1)
28.35	3.1482	63.6	(1,0,-1,0)
34.39	2.6076	30.8	(1,1,-2,1)
34.39	2.6076	30.8	(1,1,-2,0)
34.39	2.6076	30.8	(1,0,-1,1)
34.39	2.6076	30.8	(1,-1,0,0)
34.39	2.6076	30.8	(1,-1,0,-1)
34.39	2.6075	30.8	(1,0,-1,-1)
38.70	2.3269	100.0	(0,2,-2,2)
38.70	2.3269	100.0	(0,2,-2,0)
38.70	2.3268	100.0	(0,0,0,2)
44.32	2.0437	18.7	(1,2,-3,1)
44.32	2.0437	18.7	(1,1,-2,2)
44.32	2.0437	18.7	(1,-2,1,-1)
44.32	2.0437	18.7	(1,1,-2,-1)
44.32	2.0437	18.7	(1,-1,0,1)
44.32	2.0437	18.7	(1,-1,0,-2)
48.66	1.8713	17.6	(1,2,-3,2)
48.66	1.8712	17.6	(1,2,-3,0)
48.66	1.8712	17.6	(1,-2,1,-2)
48.66	1.8712	17.6	(1,0,-1,2)
48.66	1.8712	17.6	(1,-2,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.69050

eV/atom

Energy/atom

-7.68397

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6763

eV/atom

Volume/atom

13.12

Å³

c/a Ratio

1.7069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3750

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadmucw aaadsmzm aaaemeax aaaeuils aaafilga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024941

Reference Citation

The crystal structure and related material properties of YB2Rh3 were obtained from the Materials Project database (MP-ID: mp-1024941, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YB2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14817726
_cell_length_b   5.37371634
_cell_length_c   5.37363840
_cell_angle_alpha   59.99871155
_cell_angle_beta   89.99891013
_cell_angle_gamma   89.99884639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YB2Rh3
_chemical_formula_sum   'Y1 B2 Rh3'
_cell_volume   78.72766068
_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  0.50000000  0.50000006  -0.00000005  1.0
  B  B1  1  0.50000200  0.16667847  0.66665159  1.0
  B  B2  1  0.49999800  0.83332152  0.33334940  1.0
  Rh  Rh3  1  0.00000000  0.99999899  0.50000104  1.0
  Rh  Rh4  1  0.00000000  0.50000015  0.49999815  1.0
  Rh  Rh5  1  -0.00000000  0.00000181  -0.00000013  1.0

Get direct link