Li3HoSb2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018764 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Li3HoSb2

MP-ID

mp-1018764

Elements

Sites

Density

5.6389

g/cm³

Volume

126.41

Å³

Cell a

4.5252

Cell b

4.5249

Cell c

7.1286

α Angle

90.00

β Angle

90.01

γ Angle

120.00

Space Group

P-3m1

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
12.42	7.1286	98.0	(0,0,0,1)
22.69	3.9191	1.7	(1,0,-1,0)
22.69	3.9188	3.6	(1,-1,0,0)
24.98	3.5643	5.2	(0,0,0,2)
25.94	3.4347	99.8	(1,0,-1,-1)
25.94	3.4343	3.1	(1,-1,0,-1)
25.95	3.4339	1.5	(1,0,-1,1)
25.95	3.4339	100.0	(1,-1,0,1)
25.95	3.4339	100.0	(0,1,-1,1)
33.99	2.6372	35.9	(1,0,-1,-2)
34.00	2.6370	57.2	(1,-1,0,-2)
34.00	2.6366	71.4	(1,-1,0,2)
34.00	2.6365	28.7	(1,0,-1,2)
37.86	2.3762	6.8	(0,0,0,3)
39.84	2.2626	86.8	(2,-1,-1,0)
39.85	2.2624	43.4	(1,-2,1,0)
41.89	2.1567	5.3	(2,-1,-1,-1)
41.89	2.1567	5.3	(1,1,-2,-1)
41.89	2.1564	10.3	(2,-1,-1,1)
41.89	2.1564	10.4	(1,-2,1,1)
44.59	2.0320	49.2	(1,-1,0,-3)
44.60	2.0317	24.6	(1,0,-1,3)
47.60	1.9104	1.7	(2,-1,-1,-2)
47.61	1.9101	1.7	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-0.96331

eV/atom

Energy/atom

-16.20566

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2057

eV/atom

Volume/atom

21.07

Å³

c/a Ratio

1.5753

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

K_VRH

44.465

GPa

G_VRH

33.579

GPa

Young's Modulus E

80.478

GPa

Poisson Ratio ν

0.198

Pugh Ratio K/G

1.324

Vickers Hardness Est.

8.249

GPa

Ductility

Ductile

Anisotropy

0.895

Lame λ

22.079

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4831

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8950

Homogeneous Poisson ν

0.1980

Debye Temperature

341.2

Sound Velocity

2,693.5

m/s

Homogeneity

0.1980

Related Tasks

Related computation task IDs (3)

aaacfzzt aaadsmmc aaaegwfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018764

Reference Citation

The crystal structure and related material properties of Li3HoSb2 were obtained from the Materials Project database (MP-ID: mp-1018764, 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_Li3HoSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52521742
_cell_length_b   4.52485661
_cell_length_c   7.12862476
_cell_angle_alpha   90.00000063
_cell_angle_beta   90.01350323
_cell_angle_gamma   119.99737091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3HoSb2
_chemical_formula_sum   'Li3 Ho1 Sb2'
_cell_volume   126.41311887
_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  0.66750430  0.33375265  0.35043041  1.0
  Li  Li1  1  0.33249570  0.66624735  0.64956959  1.0
  Li  Li2  1  -0.00000000  0.00000000  0.50000000  1.0
  Ho  Ho3  1  -0.00000000  0.00000000  -0.00000000  1.0
  Sb  Sb4  1  0.66633080  0.33316590  0.75288390  1.0
  Sb  Sb5  1  0.33366920  0.66683410  0.24711610  1.0

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