TmZr5(SnRh)6

High-Entropy Materials HEA

MP-ID: mp-3296805 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TmZr5(SnRh)6

MP-ID

mp-3296805

Elements

Sites

Density

9.3914

g/cm³

Volume

345.63

Å³

Cell a

7.4269

Cell b

7.4205

Cell c

7.2322

α Angle

90.00

β Angle

90.00

γ Angle

119.87

Space Group

Point Group

Crystal System

Monoclinic

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
13.76	6.4348	7.3	(0,1,-1,0)
18.46	4.8074	2.8	(0,1,-1,1)
18.47	4.8032	3.1	(1,-1,0,1)
23.96	3.7134	2.2	(2,-1,-1,0)
23.98	3.7102	1.3	(1,-2,1,0)
24.62	3.6161	8.6	(0,0,0,2)
26.96	3.3075	1.7	(1,1,-2,1)
26.99	3.3034	1.0	(2,-1,-1,1)
27.01	3.3012	1.7	(1,-2,1,1)
27.73	3.2174	1.9	(0,2,-2,0)
27.77	3.2124	1.0	(2,-2,0,0)
28.30	3.1531	1.0	(1,0,-1,2)
28.31	3.1524	6.5	(0,1,-1,2)
30.41	2.9396	1.4	(0,2,-2,1)
30.45	2.9358	3.8	(2,-2,0,1)
34.60	2.5927	94.0	(1,1,-2,2)
34.62	2.5907	100.0	(2,-1,-1,2)
34.64	2.5896	91.3	(1,-2,1,2)
36.91	2.4350	21.9	(2,1,-3,0)
36.93	2.4341	17.2	(1,2,-3,0)
36.96	2.4323	20.6	(3,-1,-2,0)
36.99	2.4299	18.0	(1,-3,2,0)
37.00	2.4298	20.2	(3,-2,-1,0)
37.02	2.4283	21.7	(2,-3,1,0)

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Energy Properties

Formation Energy/atom

-0.86563

eV/atom

Energy/atom

-25.43033

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4303

eV/atom

Volume/atom

19.20

Å³

c/a Ratio

0.9738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.5071

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4010

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.883

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296805

Reference Citation

The crystal structure and related material properties of TmZr5(SnRh)6 were obtained from the Materials Project database (MP-ID: mp-3296805, 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_TmZr5(SnRh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42685117
_cell_length_b   7.42049701
_cell_length_c   7.23218794
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.86867048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmZr5(SnRh)6
_chemical_formula_sum   'Tm1 Zr5 Sn6 Rh6'
_cell_volume   345.62986380
_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  0.60533904  0.01122534  0.25000000  1.0
  Zr  Zr1  1  0.60256543  0.99147706  0.75000000  1.0
  Zr  Zr2  1  0.38911907  0.40238583  0.75000000  1.0
  Zr  Zr3  1  0.00666967  0.60770443  0.75000000  1.0
  Zr  Zr4  1  0.40129226  0.39174494  0.25000000  1.0
  Zr  Zr5  1  0.99224967  0.59928747  0.25000000  1.0
  Sn  Sn6  1  0.27046095  0.00180025  0.99313110  1.0
  Sn  Sn7  1  0.73125236  0.72958406  0.49803076  1.0
  Sn  Sn8  1  0.99891784  0.26843153  0.49852230  1.0
  Sn  Sn9  1  0.99891784  0.26843153  0.00147770  1.0
  Sn  Sn10  1  0.73125236  0.72958406  0.00196924  1.0
  Sn  Sn11  1  0.27046095  0.00180025  0.50686890  1.0
  Rh  Rh12  1  0.66755794  0.33636200  0.96756628  1.0
  Rh  Rh13  1  0.66755794  0.33636200  0.53243372  1.0
  Rh  Rh14  1  0.33010460  0.66227155  0.01089749  1.0
  Rh  Rh15  1  0.33010460  0.66227155  0.48910251  1.0
  Rh  Rh16  1  0.99672028  0.99967147  0.75000000  1.0
  Rh  Rh17  1  0.00945420  0.99960768  0.25000000  1.0

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