Lu5In2SnSe

High-Entropy Materials HEA

MP-ID: mp-3295980 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Lu5In2SnSe

MP-ID

mp-3295980

Elements

Sites

Density

9.5846

g/cm³

Volume

451.20

Å³

Cell a

8.9195

Cell b

8.9195

Cell c

6.5831

α Angle

90.00

β Angle

90.00

γ Angle

120.52

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
19.91	4.4596	2.6	(2,-1,-1,0)
20.07	4.4250	1.5	(1,1,-2,0)
23.15	3.8420	1.4	(2,0,-2,0)
24.10	3.6922	4.0	(2,-1,-1,1)
24.24	3.6724	1.7	(1,1,-2,1)
27.09	3.2916	15.5	(0,0,0,2)
29.49	3.0293	4.4	(1,-1,0,2)
29.52	3.0257	8.7	(1,0,-1,2)
30.58	2.9239	9.3	(3,-2,-1,0)
30.68	2.9140	7.6	(3,-1,-2,0)
30.86	2.8979	9.7	(2,1,-3,0)
33.54	2.6722	42.9	(3,-2,-1,1)
33.63	2.6647	43.2	(3,-1,-2,1)
33.80	2.6523	21.4	(1,2,-3,1)
33.80	2.6523	21.4	(2,1,-3,1)
33.85	2.6483	100.0	(2,-1,-1,2)
33.94	2.6410	48.8	(1,1,-2,2)
34.75	2.5815	27.9	(3,-3,0,0)
35.03	2.5614	50.2	(3,0,-3,0)
35.93	2.4997	2.1	(2,0,-2,2)
40.45	2.2298	2.6	(4,-2,-2,0)
40.78	2.2125	1.4	(2,2,-4,0)
41.38	2.1819	1.0	(3,-1,-2,2)
41.52	2.1751	1.3	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.92988

eV/atom

Energy/atom

-31.44258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4426

eV/atom

Volume/atom

25.07

Å³

c/a Ratio

0.7381

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

123.4188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.493%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4271

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295980

Reference Citation

The crystal structure and related material properties of Lu5In2SnSe were obtained from the Materials Project database (MP-ID: mp-3295980, 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…

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Raw CIF Data

# generated using pymatgen
data_Lu5In2SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91953950
_cell_length_b   8.91953967
_cell_length_c   6.58311206
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.51591786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5In2SnSe
_chemical_formula_sum   'Lu10 In4 Sn2 Se2'
_cell_volume   451.19618287
_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  0.66902371  0.33220165  0.99732255  1.0
  Lu  Lu1  1  0.33220165  0.66902371  0.99732255  1.0
  Lu  Lu2  1  0.33220165  0.66902371  0.50267745  1.0
  Lu  Lu3  1  0.66902371  0.33220165  0.50267745  1.0
  Lu  Lu4  1  0.75043329  0.75043329  0.75000000  1.0
  Lu  Lu5  1  0.25331392  0.99761743  0.75000000  1.0
  Lu  Lu6  1  0.99761743  0.25331392  0.75000000  1.0
  Lu  Lu7  1  0.24853697  0.24853697  0.25000000  1.0
  Lu  Lu8  1  0.74677096  0.00045682  0.25000000  1.0
  Lu  Lu9  1  0.00045682  0.74677096  0.25000000  1.0
  In  In10  1  0.40141343  0.40141343  0.75000000  1.0
  In  In11  1  0.60284758  0.99992558  0.75000000  1.0
  In  In12  1  0.99992558  0.60284758  0.75000000  1.0
  In  In13  1  0.59708675  0.59708675  0.25000000  1.0
  Sn  Sn14  1  0.39769352  0.00132896  0.25000000  1.0
  Sn  Sn15  1  0.00132896  0.39769352  0.25000000  1.0
  Se  Se16  1  0.00006254  0.00006254  0.00043790  1.0
  Se  Se17  1  0.00006254  0.00006254  0.49956210  1.0

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