Tb(SiRh)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3097 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tb(SiRh)2

MP-ID

mp-3097

Elements

Sites

Density

8.5823

g/cm³

Volume

81.44

Å³

Cell a

4.0437

Cell b

4.0437

Cell c

5.7429

α Angle

110.61

β Angle

110.61

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.81	4.9805	4.5	(0,0,1)
23.75	3.7468	9.4	(0,1,0)
23.75	3.7468	28.1	(1,0,-1)
34.97	2.5661	10.2	(0,1,1)
34.97	2.5661	30.7	(1,0,-2)
36.07	2.4902	23.9	(0,0,2)
36.23	2.4797	33.3	(1,-1,-1)
36.23	2.4797	100.0	(1,1,0)
44.83	2.0219	23.9	(0,2,-1)
44.83	2.0219	23.9	(2,0,-1)
48.48	1.8779	1.2	(1,-1,-2)
48.48	1.8779	3.7	(1,1,1)
51.11	1.7871	3.6	(0,1,2)
51.11	1.7871	10.9	(1,0,-3)
51.35	1.7793	1.2	(1,-2,0)
51.35	1.7793	5.0	(2,-1,-1)
51.35	1.7793	3.7	(2,-1,0)
58.08	1.5881	2.4	(1,-2,-1)
58.08	1.5881	2.4	(1,2,0)
58.08	1.5881	7.1	(2,-1,-2)
58.08	1.5881	7.1	(2,1,0)
58.83	1.5696	5.8	(0,2,1)
58.83	1.5696	5.8	(0,2,-3)
58.83	1.5696	11.5	(2,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.12083

eV/atom

Energy/atom

-7.16426

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6103

eV/atom

Volume/atom

16.29

Å³

c/a Ratio

1.4202

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

K_VRH

152.124

GPa

G_VRH

89.341

GPa

Young's Modulus E

224.144

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.703

Vickers Hardness Est.

11.858

GPa

Ductility

Ductile

Anisotropy

0.184

Lame λ

92.563

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

3.3280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.664%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4309

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.995

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Si-rich Multi-Component

Matrix Element

Si · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1840

Homogeneous Poisson ν

0.2540

Debye Temperature

492.8

Sound Velocity

3,583.8

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (5)

aaadmnzs aaaemcsa aaaeukyu aaafaqbm aaafxhko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3097

Reference Citation

The crystal structure and related material properties of Tb(SiRh)2 were obtained from the Materials Project database (MP-ID: mp-3097, 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_Tb(SiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04373272
_cell_length_b   4.04373418
_cell_length_c   5.74288787
_cell_angle_alpha   110.61362534
_cell_angle_beta   110.61363638
_cell_angle_gamma   90.00000843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(SiRh)2
_chemical_formula_sum   'Tb1 Si2 Rh2'
_cell_volume   81.43921340
_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
  Tb  Tb0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Si  Si1  1  0.62235399  0.62235399  0.24470797  1.0
  Si  Si2  1  0.37764601  0.37764601  0.75529203  1.0
  Rh  Rh3  1  0.25000000  0.75000000  0.50000000  1.0
  Rh  Rh4  1  0.75000000  0.25000000  0.50000000  1.0

Get direct link