LiY6Lu4In7

高熵材料 HEA

MP-ID: mp-3295974 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

LiY6Lu4In7

MP-ID

mp-3295974

Elements

Sites

Density

7.1019

g/cm³

Volume

477.92

Å³

Cell a

9.1852

Cell b

9.1852

Cell c

6.5411

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
11.12	7.9546	16.0	(1,0,-1,0)
17.55	5.0523	3.3	(1,0,-1,1)
19.33	4.5926	4.4	(2,-1,-1,0)
22.35	3.9773	2.0	(2,0,-2,0)
23.67	3.7587	3.8	(2,-1,-1,1)
27.27	3.2705	2.8	(0,0,0,2)
29.53	3.0248	3.6	(1,0,-1,2)
29.71	3.0066	5.4	(3,-1,-2,0)
32.78	2.7318	16.9	(3,-1,-2,1)
33.64	2.6641	100.0	(2,-1,-1,2)
33.81	2.6515	89.2	(3,0,-3,0)
35.54	2.5261	3.4	(2,0,-2,2)
39.23	2.2963	1.5	(4,-2,-2,0)
40.77	2.2134	1.7	(3,-1,-2,2)
40.91	2.2062	1.9	(4,-1,-3,0)
41.69	2.1667	1.0	(4,-2,-2,1)
43.28	2.0905	7.1	(4,-1,-3,1)
43.96	2.0597	1.5	(3,0,-3,2)
48.44	1.8793	31.8	(4,-2,-2,2)
49.86	1.8290	1.3	(4,-1,-3,2)
51.80	1.7651	4.5	(3,-1,-2,3)
52.03	1.7578	3.6	(5,-2,-3,1)
52.73	1.7358	2.1	(5,-1,-4,0)
56.26	1.6353	8.0	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.52453

eV/atom

Energy/atom

-24.67108

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6711

eV/atom

Volume/atom

26.55

Å³

c/a Ratio

0.7121

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.5476

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.389

Element Family

PostTransition-Noble

Solute Fraction

0.611

Interstitial Fraction

0.000

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

0.8949

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2815

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.920

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8860

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295974

Reference Citation

The crystal structure and related material properties of LiY6Lu4In7 were obtained from the Materials Project database (MP-ID: mp-3295974, 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_LiY6Lu4In7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18516604
_cell_length_b   9.18516596
_cell_length_c   6.54104914
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY6Lu4In7
_chemical_formula_sum   'Li1 Y6 Lu4 In7'
_cell_volume   477.91654078
_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
  Y  Y1  1  0.29647219  0.00000000  0.75213341  1.0
  Y  Y2  1  0.70352781  0.00000000  0.24786659  1.0
  Y  Y3  1  0.00000000  0.29647219  0.75213341  1.0
  Y  Y4  1  1.00000000  0.70352781  0.24786659  1.0
  Y  Y5  1  0.70352781  0.70352781  0.75213341  1.0
  Y  Y6  1  0.29647219  0.29647219  0.24786659  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  0.63465914  0.00000000  0.74610344  1.0
  In  In13  1  0.36534086  0.00000000  0.25389656  1.0
  In  In14  1  0.00000000  0.63465914  0.74610344  1.0
  In  In15  1  0.00000000  0.36534086  0.25389656  1.0
  In  In16  1  0.36534086  0.36534086  0.74610344  1.0
  In  In17  1  0.63465914  0.63465914  0.25389656  1.0

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