TmB2Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076960 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TmB2Rh3

MP-ID

mp-1076960

Elements

Sites

Density

10.6830

g/cm³

Volume

77.61

Å³

Cell a

5.3421

Cell b

5.3421

Cell c

3.1401

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 18)

2θ	d (Å)	I	hkl
19.18	4.6264	6.5	(1,0,-1,0)
28.42	3.1401	6.1	(0,0,0,1)
33.55	2.6710	4.0	(2,-1,-1,0)
34.52	2.5982	86.2	(1,0,-1,1)
38.94	2.3132	100.0	(2,0,-2,0)
44.53	2.0346	49.8	(2,-1,-1,1)
48.90	1.8624	10.7	(2,0,-2,1)
52.32	1.7486	1.2	(3,-1,-2,0)
58.81	1.5701	10.7	(0,0,0,2)
60.61	1.5277	34.2	(3,-1,-2,1)
67.69	1.3842	9.4	(3,0,-3,1)
67.69	1.3842	4.7	(3,-3,0,1)
70.51	1.3355	18.6	(4,-2,-2,0)
72.80	1.2991	20.8	(2,0,-2,2)
72.80	1.2991	10.4	(2,-2,0,2)
77.70	1.2290	1.9	(4,-2,-2,1)
80.94	1.1878	14.9	(4,-1,-3,1)
83.60	1.1566	10.9	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.70843

eV/atom

Energy/atom

-7.36413

eV/atom

Energy above Hull

0.0157

eV/atom

Uncorrected Energy

-21.1598

eV/atom

Volume/atom

12.93

Å³

c/a Ratio

0.5878

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

1.9857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3643

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.481

Family

Interstitial Alloy

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadmvbs aaadswzs aaaegpbj aaaeurql aaafjjxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076960

Reference Citation

The crystal structure and related material properties of TmB2Rh3 were obtained from the Materials Project database (MP-ID: mp-1076960, 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_TmB2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34205829
_cell_length_b   5.34205829
_cell_length_c   3.14011735
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmB2Rh3
_chemical_formula_sum   'Tm1 B2 Rh3'
_cell_volume   77.60572627
_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
  Tm  Tm0  1  -0.00000000  -0.00000000  0.50000000  1.0
  B  B1  1  0.66666700  0.33333300  0.50000000  1.0
  B  B2  1  0.33333300  0.66666700  0.50000000  1.0
  Rh  Rh3  1  0.50000000  -0.00000000  -0.00000000  1.0
  Rh  Rh4  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh5  1  -0.00000000  0.50000000  -0.00000000  1.0

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