Li2Pr3ThSi6

高熵材料 HEA

MP-ID: mp-3250230 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Li2Pr3ThSi6

MP-ID

mp-3250230

Elements

Sites

Density

5.4977

g/cm³

Volume

252.86

Å³

Cell a

8.3515

Cell b

8.3171

Cell c

5.9245

α Angle

69.49

β Angle

68.87

γ Angle

41.64

Space Group

Fmm2

Point Group

mm2

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
12.28	7.2050	9.2	(1,1,0)
16.18	5.4788	13.3	(1,0,0)
21.04	4.2233	49.3	(1,0,1)
23.85	3.7309	5.3	(2,1,0)
24.71	3.6025	50.2	(2,2,0)
24.74	3.5993	100.0	(1,0,-1)
30.17	2.9618	3.2	(1,-1,0)
32.67	2.7408	43.9	(3,2,1)
32.67	2.7408	43.9	(1,2,-1)
32.69	2.7394	87.8	(2,0,0)
32.69	2.7394	87.8	(0,2,0)
32.91	2.7219	1.5	(2,1,-1)
34.20	2.6221	2.0	(2,0,1)
34.61	2.5916	2.2	(3,2,0)
34.64	2.5892	1.7	(0,2,1)
38.62	2.3314	2.3	(0,2,-1)
42.83	2.1116	25.9	(2,0,2)
43.34	2.0877	1.2	(4,3,1)
43.53	2.0793	50.1	(3,2,-1)
43.57	2.0775	25.0	(0,2,2)
46.71	1.9445	1.1	(4,3,0)
48.82	1.8655	11.7	(4,2,0)
48.82	1.8655	11.7	(4,4,2)
48.86	1.8641	11.7	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.70292

eV/atom

Energy/atom

-18.96151

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9615

eV/atom

Volume/atom

21.07

Å³

c/a Ratio

0.7094

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.3213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.704%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4032

smaller = more stable mixing

VEC

3.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250230

Reference Citation

The crystal structure and related material properties of Li2Pr3ThSi6 were obtained from the Materials Project database (MP-ID: mp-3250230, 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_Li2Pr3ThSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35147701
_cell_length_b   8.31714286
_cell_length_c   5.92446912
_cell_angle_alpha   69.49109778
_cell_angle_beta   68.87038009
_cell_angle_gamma   41.63853397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Pr3ThSi6
_chemical_formula_sum   'Li2 Pr3 Th1 Si6'
_cell_volume   252.85546229
_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  0.66843097  0.66543948  0.33456052  1.0
  Li  Li1  1  0.33456052  0.33156903  0.66843097  1.0
  Pr  Pr2  1  0.75543484  0.24456516  0.75543484  1.0
  Pr  Pr3  1  0.75026702  0.74973298  0.75026702  1.0
  Pr  Pr4  1  0.25026702  0.24973298  0.25026702  1.0
  Th  Th5  1  0.24257528  0.75742472  0.24257528  1.0
  Si  Si6  1  0.66577762  0.17021055  0.33392154  1.0
  Si  Si7  1  0.82978945  0.33422238  0.16990872  1.0
  Si  Si8  1  0.33392154  0.83009128  0.66577762  1.0
  Si  Si9  1  0.16990872  0.66607846  0.82978945  1.0
  Si  Si10  1  0.83545461  0.83638858  0.16361142  1.0
  Si  Si11  1  0.16361142  0.16454539  0.83545461  1.0

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