LiCeSn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006328 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LiCeSn

MP-ID

mp-1006328

Elements

Sites

Density

5.9330

g/cm³

Volume

595.07

Å³

Cell a

9.5532

Cell b

9.5532

Cell c

7.5290

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
21.48	4.1367	19.4	(2,0,-2,0)
24.55	3.6255	50.3	(2,0,-2,1)
30.97	2.8879	4.4	(3,-1,-2,1)
32.15	2.7842	100.0	(2,0,-2,2)
34.64	2.5895	2.0	(3,0,-3,1)
37.45	2.4016	1.8	(1,0,-1,3)
37.66	2.3883	56.0	(4,-2,-2,0)
42.11	2.1457	11.6	(2,0,-2,3)
43.77	2.0683	2.4	(4,0,-4,0)
45.48	1.9944	10.0	(4,0,-4,1)
48.36	1.8823	8.5	(0,0,0,4)
49.53	1.8405	1.6	(5,-2,-3,1)
50.34	1.8127	26.7	(4,0,-4,2)
52.09	1.7556	1.1	(5,-1,-4,1)
53.48	1.7132	4.0	(2,0,-2,4)
54.16	1.6935	1.2	(4,-1,-3,3)
56.98	1.6161	1.6	(5,0,-5,1)
57.76	1.5961	4.7	(4,0,-4,3)
59.09	1.5635	1.5	(6,-2,-4,0)
60.48	1.5309	8.8	(6,-2,-4,1)
61.23	1.5138	3.1	(5,-2,-3,3)
62.86	1.4783	22.2	(4,-2,-2,4)
64.54	1.4439	23.7	(6,-2,-4,2)
66.03	1.4150	2.8	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.53015

eV/atom

Energy/atom

-4.48197

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.4820

eV/atom

Volume/atom

24.79

Å³

c/a Ratio

0.7881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0919

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.1647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4328

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.476

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfqph aaadbthy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006328

Reference Citation

The crystal structure and related material properties of LiCeSn were obtained from the Materials Project database (MP-ID: mp-1006328, 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_LiCeSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55322205
_cell_length_b   9.55322205
_cell_length_c   7.52898200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000036
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCeSn
_chemical_formula_sum   'Li8 Ce8 Sn8'
_cell_volume   595.06805117
_cell_formula_units_Z   8
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  0.33370900  0.16685500  0.71293700  1.0
  Li  Li1  1  0.83314500  0.16685500  0.71293700  1.0
  Li  Li2  1  0.16685500  0.83314500  0.21293700  1.0
  Li  Li3  1  0.66629100  0.83314500  0.21293700  1.0
  Li  Li4  1  0.83314500  0.66629100  0.71293700  1.0
  Li  Li5  1  0.16685500  0.33370900  0.21293700  1.0
  Li  Li6  1  0.66666700  0.33333300  0.32989300  1.0
  Li  Li7  1  0.33333300  0.66666700  0.82989300  1.0
  Ce  Ce8  1  0.00000000  0.00000000  0.50263200  1.0
  Ce  Ce9  1  0.00000000  0.00000000  0.00263200  1.0
  Ce  Ce10  1  0.02389400  0.51194700  0.50476400  1.0
  Ce  Ce11  1  0.48805300  0.51194700  0.50476400  1.0
  Ce  Ce12  1  0.51194700  0.48805300  0.00476400  1.0
  Ce  Ce13  1  0.97610600  0.48805300  0.00476400  1.0
  Ce  Ce14  1  0.48805300  0.97610600  0.50476400  1.0
  Ce  Ce15  1  0.51194700  0.02389400  0.00476400  1.0
  Sn  Sn16  1  0.33351600  0.16675800  0.27121600  1.0
  Sn  Sn17  1  0.83324200  0.16675800  0.27121600  1.0
  Sn  Sn18  1  0.16675800  0.83324200  0.77121600  1.0
  Sn  Sn19  1  0.66648400  0.83324200  0.77121600  1.0
  Sn  Sn20  1  0.83324200  0.66648400  0.27121600  1.0
  Sn  Sn21  1  0.16675800  0.33351600  0.77121600  1.0
  Sn  Sn22  1  0.66666700  0.33333300  0.72973300  1.0
  Sn  Sn23  1  0.33333300  0.66666700  0.22973300  1.0

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