TmHf(SnRh)2

High-Entropy Materials HEA

MP-ID: mp-3296660 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmHf(SnRh)2

MP-ID

mp-3296660

Elements

Sites

Density

11.2028

g/cm³

Volume

351.58

Å³

Cell a

7.4431

Cell b

7.4431

Cell c

7.3281

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
12.08	7.3281	2.4	(0,0,0,1)
23.91	3.7216	1.2	(2,-1,-1,0)
23.91	3.7216	2.4	(1,1,-2,0)
27.68	3.2230	4.9	(2,0,-2,0)
34.35	2.6110	100.0	(2,-1,-1,2)
36.89	2.4363	6.3	(3,-2,-1,0)
36.89	2.4363	31.6	(3,-1,-2,0)
37.15	2.4200	42.6	(2,0,-2,2)
37.15	2.4200	21.3	(0,2,-2,2)
42.05	2.1486	28.8	(3,0,-3,0)
42.05	2.1486	14.4	(0,3,-3,0)
44.36	2.0421	1.4	(2,-1,-1,3)
44.67	2.0288	7.6	(3,-1,-2,2)
44.67	2.0288	7.6	(2,1,-3,2)
48.95	1.8608	1.0	(2,2,-4,0)
49.77	1.8320	16.8	(0,0,0,4)
51.09	1.7878	2.1	(4,-3,-1,0)
51.09	1.7878	10.7	(4,-1,-3,0)
53.09	1.7250	1.0	(3,-1,-2,3)
55.38	1.6591	2.4	(4,-2,-2,2)
55.38	1.6591	4.7	(2,2,-4,2)
55.94	1.6437	1.7	(2,-1,-1,4)
57.35	1.6067	6.5	(4,-1,-3,2)
57.35	1.6067	6.5	(3,1,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.90394

eV/atom

Energy/atom

-30.57683

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5768

eV/atom

Volume/atom

19.53

Å³

c/a Ratio

0.9846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

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

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.6982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4195

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.641

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296660

Reference Citation

The crystal structure and related material properties of TmHf(SnRh)2 were obtained from the Materials Project database (MP-ID: mp-3296660, 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_TmHf(SnRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44309351
_cell_length_b   7.44309285
_cell_length_c   7.32811680
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000734
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmHf(SnRh)2
_chemical_formula_sum   'Tm3 Hf3 Sn6 Rh6'
_cell_volume   351.58464077
_cell_formula_units_Z   3
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  0.00015195  0.40435704  0.75000000  1.0
  Tm  Tm1  1  0.59564296  0.59579491  0.75000000  1.0
  Tm  Tm2  1  0.40420509  0.99984805  0.75000000  1.0
  Hf  Hf3  1  0.99953668  0.39210995  0.25000000  1.0
  Hf  Hf4  1  0.60789005  0.60742673  0.25000000  1.0
  Hf  Hf5  1  0.39257327  0.00046332  0.25000000  1.0
  Sn  Sn6  1  0.26826153  0.26852135  0.49473923  1.0
  Sn  Sn7  1  0.00025882  0.73173847  0.49473923  1.0
  Sn  Sn8  1  0.00025882  0.73173847  0.00526077  1.0
  Sn  Sn9  1  0.73147865  0.99974118  0.49473923  1.0
  Sn  Sn10  1  0.73147865  0.99974118  0.00526077  1.0
  Sn  Sn11  1  0.26826153  0.26852135  0.00526077  1.0
  Rh  Rh12  1  0.33333300  0.66666700  0.46314179  1.0
  Rh  Rh13  1  0.66666700  0.33333300  0.46405758  1.0
  Rh  Rh14  1  0.33333300  0.66666700  0.03685821  1.0
  Rh  Rh15  1  0.00000000  0.00000000  0.75000000  1.0
  Rh  Rh16  1  0.00000000  0.00000000  0.25000000  1.0
  Rh  Rh17  1  0.66666700  0.33333300  0.03594242  1.0

Get direct link