Li2TmThSi3

High-Entropy Materials HEA

MP-ID: mp-3248217 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2TmThSi3

MP-ID

mp-3248217

Elements

Sites

Density

6.2875

g/cm³

Volume

263.63

Å³

Cell a

9.2096

Cell b

9.2096

Cell c

6.8183

α Angle

90.00

β Angle

90.00

γ Angle

152.88

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
9.88	8.9528	35.7	(1,-1,0)
16.34	5.4244	1.0	(1,-1,1)
19.83	4.4764	1.5	(2,-2,0)
21.16	4.1984	58.9	(1,0,0)
23.78	3.7420	56.6	(2,-2,1)
24.91	3.5750	1.0	(1,0,1)
25.46	3.4989	3.7	(2,-1,0)
26.14	3.4092	40.5	(0,0,2)
28.01	3.1860	2.0	(1,-1,2)
28.68	3.1129	20.2	(2,-1,1)
32.76	2.7339	26.0	(3,-3,1)
33.03	2.7122	1.2	(2,-2,2)
33.87	2.6465	70.5	(1,0,2)
35.11	2.5557	100.0	(3,-2,1)
40.29	2.2382	5.5	(4,-4,0)
41.83	2.1594	19.6	(1,1,0)
42.51	2.1266	1.9	(4,-4,1)
43.09	2.0992	2.2	(2,0,0)
43.19	2.0945	1.6	(4,-3,1)
44.72	2.0265	19.6	(2,-2,3)
47.72	1.9060	1.2	(2,-1,3)
48.67	1.8710	2.0	(4,-4,2)
48.68	1.8703	17.6	(3,-1,1)
49.28	1.8490	1.2	(4,-3,2)

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Energy Properties

Formation Energy/atom

-0.62881

eV/atom

Energy/atom

-20.58467

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5847

eV/atom

Volume/atom

18.83

Å³

c/a Ratio

0.7404

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

1.7034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3984

smaller = more stable mixing

VEC

4.143

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)

aaahcvbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248217

Reference Citation

The crystal structure and related material properties of Li2TmThSi3 were obtained from the Materials Project database (MP-ID: mp-3248217, 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_Li2TmThSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20954907
_cell_length_b   9.20954890
_cell_length_c   6.81834412
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.87881891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TmThSi3
_chemical_formula_sum   'Li4 Tm2 Th2 Si6'
_cell_volume   263.63340313
_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  0.80700082  0.19299918  0.55996784  1.0
  Li  Li1  1  0.19299918  0.80700082  0.44003216  1.0
  Li  Li2  1  0.19299918  0.80700082  0.05996784  1.0
  Li  Li3  1  0.80700082  0.19299918  0.94003216  1.0
  Tm  Tm4  1  0.34620297  0.65379703  0.25000000  1.0
  Tm  Tm5  1  0.65379703  0.34620297  0.75000000  1.0
  Th  Th6  1  0.55442463  0.44557537  0.25000000  1.0
  Th  Th7  1  0.44557537  0.55442463  0.75000000  1.0
  Si  Si8  1  0.93958329  0.06041671  0.07233434  1.0
  Si  Si9  1  0.06041671  0.93958329  0.92766566  1.0
  Si  Si10  1  0.06041671  0.93958329  0.57233434  1.0
  Si  Si11  1  0.93958329  0.06041671  0.42766566  1.0
  Si  Si12  1  0.72388724  0.27611276  0.25000000  1.0
  Si  Si13  1  0.27611276  0.72388724  0.75000000  1.0

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