LiLaThSi3

高熵材料 HEA

MP-ID: mp-3293723 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LiLaThSi3

MP-ID

mp-3293723

Elements

Sites

Density

5.9800

g/cm³

Volume

256.66

Å³

Cell a

8.2543

Cell b

8.3246

Cell c

4.3010

α Angle

90.00

β Angle

90.00

γ Angle

119.72

Space Group

Cmmm

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
12.24	7.2294	14.5	(0,1,0)
20.65	4.3010	31.9	(0,0,1)
21.53	4.1272	1.4	(2,-1,0)
24.08	3.6963	3.0	(0,1,1)
24.63	3.6147	29.8	(0,2,0)
24.84	3.5842	58.5	(2,0,0)
30.01	2.9779	4.5	(2,-1,1)
32.35	2.7672	50.7	(0,2,1)
32.52	2.7535	100.0	(2,0,1)
32.94	2.7192	2.5	(2,1,0)
39.20	2.2984	2.4	(2,1,1)
42.01	2.1505	15.3	(0,0,2)
43.02	2.1023	1.7	(0,3,1)
43.49	2.0810	27.7	(2,2,0)
43.87	2.0636	13.5	(4,-2,0)
43.93	2.0612	1.4	(0,1,2)
45.72	1.9843	1.3	(4,-1,0)
48.60	1.8733	14.9	(2,2,1)
48.96	1.8605	7.3	(4,-2,1)
49.31	1.8481	9.6	(0,2,2)
49.42	1.8440	19.1	(2,0,2)
50.50	1.8074	4.5	(0,4,0)
50.66	1.8018	1.0	(4,-1,1)
50.96	1.7921	8.7	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.68885

eV/atom

Energy/atom

-22.67686

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6769

eV/atom

Volume/atom

21.39

Å³

c/a Ratio

0.5211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0476

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.7985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.817%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3978

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.023

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293723

Reference Citation

The crystal structure and related material properties of LiLaThSi3 were obtained from the Materials Project database (MP-ID: mp-3293723, 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_LiLaThSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25432473
_cell_length_b   8.32455850
_cell_length_c   4.30094987
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.72129864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaThSi3
_chemical_formula_sum   'Li2 La2 Th2 Si6'
_cell_volume   256.65551320
_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  0.33203064  0.66406128  0.00000000  1.0
  Li  Li1  1  0.66796936  0.33593872  0.00000000  1.0
  La  La2  1  0.00000000  0.50000000  0.50000000  1.0
  La  La3  1  0.50000000  0.50000000  0.50000000  1.0
  Th  Th4  1  0.00000000  0.00000000  0.50000000  1.0
  Th  Th5  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si6  1  0.16176176  0.32352553  0.00000000  1.0
  Si  Si7  1  0.66850800  0.83790642  0.00000000  1.0
  Si  Si8  1  0.33149200  0.16209358  0.00000000  1.0
  Si  Si9  1  0.16939642  0.83790642  0.00000000  1.0
  Si  Si10  1  0.83823824  0.67647447  0.00000000  1.0
  Si  Si11  1  0.83060358  0.16209358  0.00000000  1.0

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