LuSiAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079794 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuSiAg

MP-ID

mp-1079794

Elements

Sites

Density

9.1250

g/cm³

Volume

169.74

Å³

Cell a

6.9005

Cell b

6.9005

Cell c

4.1162

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
21.59	4.1162	3.6	(0,0,0,1)
25.82	3.4503	20.6	(2,-1,-1,0)
26.29	3.3899	20.7	(1,0,-1,1)
29.90	2.9880	13.5	(2,0,-2,0)
33.90	2.6442	100.0	(2,-1,-1,1)
37.18	2.4181	70.4	(2,0,-2,1)
39.91	2.2587	50.2	(3,-1,-2,0)
44.00	2.0581	23.1	(0,0,0,2)
45.54	1.9920	8.9	(3,0,-3,0)
45.82	1.9802	2.6	(3,-1,-2,1)
51.72	1.7675	6.5	(2,-1,-1,2)
53.09	1.7251	1.1	(4,-2,-2,0)
54.11	1.6949	5.4	(2,0,-2,2)
55.44	1.6575	15.3	(4,-1,-3,0)
57.96	1.5910	4.1	(4,-2,-2,1)
60.19	1.5375	31.7	(4,-1,-3,1)
60.90	1.5213	28.2	(3,-1,-2,2)
62.13	1.4940	3.5	(4,0,-4,0)
65.18	1.4314	6.0	(3,0,-3,2)
66.59	1.4044	1.8	(4,0,-4,1)
68.43	1.3710	1.4	(5,-2,-3,0)
70.41	1.3373	1.3	(1,0,-1,3)
72.48	1.3041	1.5	(5,-1,-4,0)
72.69	1.3007	16.8	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.61331

eV/atom

Energy/atom

-23.34981

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3498

eV/atom

Volume/atom

18.86

Å³

c/a Ratio

0.5965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Lu · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.0819

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3043

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.788

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (5)

aaadncqd aaadrbbm aaaembgy aaaetzzd aaafiwjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079794

Reference Citation

The crystal structure and related material properties of LuSiAg were obtained from the Materials Project database (MP-ID: mp-1079794, 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_LuSiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90050373
_cell_length_b   6.90050373
_cell_length_c   4.11616748
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSiAg
_chemical_formula_sum   'Lu3 Si3 Ag3'
_cell_volume   169.74041074
_cell_formula_units_Z   3
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  0.41991558  0.41991558  0.50000000  1.0
  Lu  Lu1  1  0.58008442  -0.00000000  0.50000000  1.0
  Lu  Lu2  1  -0.00000000  0.58008442  0.50000000  1.0
  Si  Si3  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si4  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si5  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag6  1  0.74850037  0.74850037  -0.00000000  1.0
  Ag  Ag7  1  0.25149963  -0.00000000  0.00000000  1.0
  Ag  Ag8  1  -0.00000000  0.25149963  0.00000000  1.0

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