LiTm6Lu4In7

High-Entropy Materials HEA

MP-ID: mp-3296538 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

LiTm6Lu4In7

MP-ID

mp-3296538

Elements

Sites

Density

9.0700

g/cm³

Volume

462.12

Å³

Cell a

9.0583

Cell b

9.0583

Cell c

6.5033

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
11.28	7.8447	6.1	(1,0,-1,0)
17.72	5.0066	2.5	(1,0,-1,1)
22.67	3.9223	3.9	(2,0,-2,0)
23.94	3.7166	6.5	(2,-1,-1,1)
27.43	3.2517	8.8	(0,0,0,2)
29.74	3.0038	4.4	(1,0,-1,2)
30.14	2.9650	5.5	(3,-1,-2,0)
33.21	2.6978	23.1	(3,-1,-2,1)
33.94	2.6414	100.0	(2,-1,-1,2)
34.29	2.6149	96.8	(3,0,-3,0)
43.88	2.0633	7.7	(4,-1,-3,1)
44.46	2.0377	7.9	(3,0,-3,2)
46.44	1.9553	1.2	(2,-1,-1,3)
49.02	1.8583	31.6	(4,-2,-2,2)
50.47	1.8083	2.8	(4,-1,-3,2)
50.73	1.7997	1.2	(5,-2,-3,0)
52.28	1.7500	6.4	(3,-1,-2,3)
52.78	1.7345	6.3	(5,-2,-3,1)
54.65	1.6794	3.5	(4,0,-4,2)
56.61	1.6258	9.1	(0,0,0,4)
60.27	1.5357	2.8	(4,-1,-3,3)
61.19	1.5148	27.0	(5,-1,-4,2)
61.41	1.5097	12.1	(6,-3,-3,0)
62.67	1.4825	1.4	(6,-2,-4,0)

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Energy Properties

Formation Energy/atom

-0.49696

eV/atom

Energy/atom

-29.57933

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.5793

eV/atom

Volume/atom

25.67

Å³

c/a Ratio

0.7180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1860

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.389

Element Family

PostTransition-Noble

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2283

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2122

J/mol·K

Ω Parameter

4.5938

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.468%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2741

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.726

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8860

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfony

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296538

Reference Citation

The crystal structure and related material properties of LiTm6Lu4In7 were obtained from the Materials Project database (MP-ID: mp-3296538, 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_LiTm6Lu4In7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05824759
_cell_length_b   9.05824757
_cell_length_c   6.50332959
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000005
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTm6Lu4In7
_chemical_formula_sum   'Li1 Tm6 Lu4 In7'
_cell_volume   462.12000494
_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
  Li  Li0  1  0.00000000  0.00000000  0.50000000  1.0
  Tm  Tm1  1  0.29734766  0.00000000  0.75263807  1.0
  Tm  Tm2  1  0.70265234  0.00000000  0.24736193  1.0
  Tm  Tm3  1  1.00000000  0.29734766  0.75263807  1.0
  Tm  Tm4  1  0.00000000  0.70265234  0.24736193  1.0
  Tm  Tm5  1  0.70265234  0.70265234  0.75263807  1.0
  Tm  Tm6  1  0.29734766  0.29734766  0.24736193  1.0
  Lu  Lu7  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu8  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu9  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu10  1  0.33333300  0.66666700  0.00000000  1.0
  In  In11  1  0.00000000  0.00000000  0.00000000  1.0
  In  In12  1  0.63599074  0.00000000  0.74550513  1.0
  In  In13  1  0.36400926  0.00000000  0.25449487  1.0
  In  In14  1  1.00000000  0.63599074  0.74550513  1.0
  In  In15  1  0.00000000  0.36400926  0.25449487  1.0
  In  In16  1  0.36400926  0.36400926  0.74550513  1.0
  In  In17  1  0.63599074  0.63599074  0.25449487  1.0

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