La3Th2Sn3Cl

High-Entropy Materials HEA

MP-ID: mp-3294052 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La3Th2Sn3Cl

MP-ID

mp-3294052

Elements

Sites

Density

7.8191

g/cm³

Volume

540.43

Å³

Cell a

9.6305

Cell b

9.6305

Cell c

6.7284

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
10.61	8.3402	25.6	(1,0,-1,0)
18.43	4.8152	11.1	(2,-1,-1,0)
21.31	4.1701	8.1	(2,0,-2,0)
26.49	3.3642	5.6	(0,0,0,2)
28.31	3.1523	30.7	(3,-1,-2,0)
28.61	3.1200	17.6	(1,0,-1,2)
31.34	2.8546	76.6	(3,-1,-2,1)
32.20	2.7801	69.3	(3,0,-3,0)
32.20	2.7801	34.7	(3,-3,0,0)
32.47	2.7578	50.0	(1,1,-2,2)
32.47	2.7578	100.0	(2,-1,-1,2)
34.25	2.6184	9.2	(2,0,-2,2)
37.35	2.4076	5.5	(4,-2,-2,0)
38.94	2.3132	3.1	(4,-1,-3,0)
38.94	2.3132	1.6	(4,-3,-1,0)
39.76	2.2669	1.6	(4,-2,-2,1)
41.27	2.1875	16.8	(4,-1,-3,1)
46.38	1.9579	42.4	(4,-2,-2,2)
47.52	1.9134	1.2	(5,-2,-3,0)
47.71	1.9061	6.2	(4,-1,-3,2)
49.53	1.8404	13.5	(5,-2,-3,1)
49.90	1.8275	21.0	(3,-1,-2,3)
50.12	1.8200	13.5	(5,-1,-4,0)
51.57	1.7723	14.1	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-1.11858

eV/atom

Energy/atom

-36.29368

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.2937

eV/atom

Volume/atom

30.02

Å³

c/a Ratio

0.6987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.7096

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.8561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6429

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.430

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294052

Reference Citation

The crystal structure and related material properties of La3Th2Sn3Cl were obtained from the Materials Project database (MP-ID: mp-3294052, 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_La3Th2Sn3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63045317
_cell_length_b   9.63045316
_cell_length_c   6.72841735
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Th2Sn3Cl
_chemical_formula_sum   'La6 Th4 Sn6 Cl2'
_cell_volume   540.42699000
_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
  La  La0  1  0.73583803  0.00000000  0.75000000  1.0
  La  La1  1  0.73583803  0.73583803  0.25000000  1.0
  La  La2  1  1.00000000  0.26416197  0.25000000  1.0
  La  La3  1  0.00000000  0.73583803  0.75000000  1.0
  La  La4  1  0.26416197  0.26416197  0.75000000  1.0
  La  La5  1  0.26416197  1.00000000  0.25000000  1.0
  Th  Th6  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th7  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th8  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.61253022  0.61253022  0.75000000  1.0
  Sn  Sn11  1  1.00000000  0.61253022  0.25000000  1.0
  Sn  Sn12  1  0.61253022  1.00000000  0.25000000  1.0
  Sn  Sn13  1  0.38746978  0.00000000  0.75000000  1.0
  Sn  Sn14  1  0.00000000  0.38746978  0.75000000  1.0
  Sn  Sn15  1  0.38746978  0.38746978  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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