Li2TbHoSi3

High-Entropy Materials HEA

MP-ID: mp-3248216 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2TbHoSi3

MP-ID

mp-3248216

Elements

Sites

Density

5.4832

g/cm³

Volume

255.59

Å³

Cell a

9.2313

Cell b

9.2313

Cell c

6.6979

α Angle

90.00

β Angle

90.00

γ Angle

153.40

Space Group

Cmcm

Point Group

mmm

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
9.85	8.9837	18.3	(1,-1,0)
16.51	5.3698	8.3	(1,-1,1)
19.76	4.4918	2.0	(2,-2,0)
21.50	4.1338	45.9	(1,0,0)
23.85	3.7306	50.8	(2,-2,1)
25.32	3.5178	4.3	(1,0,1)
25.71	3.4648	10.1	(2,-1,0)
26.62	3.3490	38.0	(0,0,2)
29.02	3.0774	13.6	(2,-1,1)
32.64	2.7434	1.0	(3,-2,0)
32.76	2.7338	21.2	(3,-3,1)
33.37	2.6849	1.6	(2,-2,2)
34.47	2.6022	64.6	(1,0,2)
35.36	2.5387	100.0	(3,-2,1)
37.34	2.4080	4.4	(2,-1,2)
40.15	2.2459	5.8	(4,-4,0)
40.41	2.2323	2.1	(3,-3,2)
42.45	2.1294	3.6	(4,-4,1)
42.57	2.1239	19.9	(1,1,0)
45.36	1.9993	19.2	(2,-2,3)
45.95	1.9750	1.2	(2,0,1)
46.21	1.9644	1.7	(1,0,3)
48.82	1.8653	1.5	(4,-4,2)
49.38	1.8457	7.5	(3,-1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.66698

eV/atom

Energy/atom

-14.26733

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2673

eV/atom

Volume/atom

18.26

Å³

c/a Ratio

0.7256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Si · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

1.6054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4169

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248216

Reference Citation

The crystal structure and related material properties of Li2TbHoSi3 were obtained from the Materials Project database (MP-ID: mp-3248216, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2TbHoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23131301
_cell_length_b   9.23131292
_cell_length_c   6.69793362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.39748937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TbHoSi3
_chemical_formula_sum   'Li4 Tb2 Ho2 Si6'
_cell_volume   255.59373166
_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
  Li  Li0  1  0.19048826  0.80951174  0.06003488  1.0
  Li  Li1  1  0.19048826  0.80951174  0.43996512  1.0
  Li  Li2  1  0.80951174  0.19048826  0.93996512  1.0
  Li  Li3  1  0.80951174  0.19048826  0.56003488  1.0
  Tb  Tb4  1  0.55323894  0.44676106  0.25000000  1.0
  Tb  Tb5  1  0.44676106  0.55323894  0.75000000  1.0
  Ho  Ho6  1  0.34342666  0.65657334  0.25000000  1.0
  Ho  Ho7  1  0.65657334  0.34342666  0.75000000  1.0
  Si  Si8  1  0.72150862  0.27849138  0.25000000  1.0
  Si  Si9  1  0.27849138  0.72150862  0.75000000  1.0
  Si  Si10  1  0.05929448  0.94070552  0.92661740  1.0
  Si  Si11  1  0.94070552  0.05929448  0.07338260  1.0
  Si  Si12  1  0.94070552  0.05929448  0.42661740  1.0
  Si  Si13  1  0.05929448  0.94070552  0.57338260  1.0

Get direct link