LuHf2(SnRh)3

High-Entropy Materials HEA

MP-ID: mp-3294617 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LuHf2(SnRh)3

MP-ID

mp-3294617

Elements

Sites

Density

11.5837

g/cm³

Volume

343.12

Å³

Cell a

7.4592

Cell b

7.4479

Cell c

7.1338

α Angle

90.00

β Angle

90.00

γ Angle

120.03

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.41	7.1338	2.3	(0,0,1)
23.86	3.7296	4.3	(2,-1,0)
23.89	3.7252	4.5	(1,1,0)
23.90	3.7239	4.4	(1,-2,0)
24.96	3.5669	1.1	(0,0,2)
27.63	3.2290	4.7	(2,0,0)
27.63	3.2279	4.7	(2,-2,0)
27.67	3.2241	3.7	(0,2,0)
30.42	2.9380	1.0	(0,2,1)
34.80	2.5778	95.1	(2,-1,2)
34.82	2.5763	100.0	(1,1,2)
34.83	2.5759	99.7	(1,-2,2)
36.81	2.4416	19.0	(3,-1,0)
36.82	2.4413	19.0	(3,-2,0)
36.84	2.4395	17.2	(2,1,0)
36.86	2.4386	17.2	(2,-3,0)
36.87	2.4379	16.8	(1,2,0)
36.88	2.4374	16.9	(1,-3,0)
37.57	2.3938	57.7	(2,0,2)
37.58	2.3934	57.7	(2,-2,2)
37.61	2.3918	60.5	(0,2,2)
37.83	2.3779	1.1	(0,0,3)
41.97	2.1527	45.0	(3,0,0)
41.98	2.1520	44.7	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.85715

eV/atom

Energy/atom

-31.41603

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4160

eV/atom

Volume/atom

19.06

Å³

c/a Ratio

0.9564

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.2111

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4126

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.161

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294617

Reference Citation

The crystal structure and related material properties of LuHf2(SnRh)3 were obtained from the Materials Project database (MP-ID: mp-3294617, 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_LuHf2(SnRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45922711
_cell_length_b   7.44785170
_cell_length_c   7.13380141
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02870521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuHf2(SnRh)3
_chemical_formula_sum   'Lu2 Hf4 Sn6 Rh6'
_cell_volume   343.12376976
_cell_formula_units_Z   2
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
  Lu  Lu0  1  0.00218438  0.40122198  0.25000000  1.0
  Lu  Lu1  1  0.60136491  0.59830235  0.25000000  1.0
  Hf  Hf2  1  0.99615588  0.38868454  0.75000000  1.0
  Hf  Hf3  1  0.60723955  0.61170585  0.75000000  1.0
  Hf  Hf4  1  0.39252329  0.99947790  0.75000000  1.0
  Hf  Hf5  1  0.39813184  0.99986864  0.25000000  1.0
  Sn  Sn6  1  0.27106807  0.27109427  0.50565885  1.0
  Sn  Sn7  1  0.99957634  0.72884917  0.50575509  1.0
  Sn  Sn8  1  0.99957634  0.72884917  0.99424491  1.0
  Sn  Sn9  1  0.72940226  0.00010849  0.49521916  1.0
  Sn  Sn10  1  0.72940226  0.00010849  0.00478084  1.0
  Sn  Sn11  1  0.27106807  0.27109427  0.99434115  1.0
  Rh  Rh12  1  0.33405800  0.67177012  0.52576254  1.0
  Rh  Rh13  1  0.66251144  0.32843373  0.52689792  1.0
  Rh  Rh14  1  0.33405800  0.67177012  0.97423746  1.0
  Rh  Rh15  1  0.99649752  0.00016347  0.75000000  1.0
  Rh  Rh16  1  0.01267041  0.00006273  0.25000000  1.0
  Rh  Rh17  1  0.66251144  0.32843373  0.97310208  1.0

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