Li4Er3LuSi8

高熵材料 HEA

MP-ID: mp-3292995 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4Er3LuSi8

MP-ID

mp-3292995

Elements

Sites

Density

5.4052

g/cm³

Volume

285.46

Å³

Cell a

3.7386

Cell b

7.5809

Cell c

10.0720

α Angle

90.06

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
14.62	6.0599	49.3	(0,1,-1)
14.63	6.0540	46.3	(0,1,1)
17.61	5.0360	3.8	(0,0,2)
21.17	4.1967	29.3	(0,1,-2)
21.19	4.1928	29.2	(0,1,2)
23.47	3.7904	13.4	(0,2,0)
25.09	3.5487	29.2	(0,2,-1)
25.11	3.5464	28.8	(0,2,1)
25.41	3.5049	63.7	(1,0,1)
28.04	3.1818	18.1	(1,1,-1)
28.05	3.1809	19.4	(1,1,1)
29.08	3.0709	21.5	(0,1,-3)
29.10	3.0686	21.9	(0,1,3)
32.06	2.7916	27.7	(1,1,-2)
32.08	2.7904	27.6	(1,1,2)
33.67	2.6617	100.0	(1,2,0)
34.86	2.5738	2.0	(1,2,-1)
34.87	2.5729	1.6	(1,2,1)
35.66	2.5180	33.0	(0,0,4)
35.71	2.5145	10.4	(0,2,-3)
35.74	2.5120	10.9	(0,2,3)
35.95	2.4979	29.8	(1,0,3)
36.66	2.4516	10.7	(0,3,-1)
36.67	2.4504	11.2	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.58292

eV/atom

Energy/atom

-14.30749

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3075

eV/atom

Volume/atom

17.84

Å³

c/a Ratio

2.6941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

1.5430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4044

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292995

Reference Citation

The crystal structure and related material properties of Li4Er3LuSi8 were obtained from the Materials Project database (MP-ID: mp-3292995, 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_Li4Er3LuSi8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73858853
_cell_length_b   7.58087239
_cell_length_c   10.07202051
_cell_angle_alpha   90.05781789
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Er3LuSi8
_chemical_formula_sum   'Li4 Er3 Lu1 Si8'
_cell_volume   285.45866829
_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  0.25000000  0.98712791  0.39320322  1.0
  Li  Li1  1  0.25000000  0.48818829  0.10710437  1.0
  Li  Li2  1  0.75000000  0.01196354  0.60617807  1.0
  Li  Li3  1  0.75000000  0.51173653  0.89290114  1.0
  Er  Er4  1  0.25000000  0.13980074  0.86251137  1.0
  Er  Er5  1  0.25000000  0.63878940  0.63747060  1.0
  Er  Er6  1  0.75000000  0.86119981  0.13792451  1.0
  Lu  Lu7  1  0.75000000  0.36197476  0.36244346  1.0
  Si  Si8  1  0.25000000  0.23638248  0.56483732  1.0
  Si  Si9  1  0.25000000  0.73566860  0.93301509  1.0
  Si  Si10  1  0.75000000  0.76281783  0.43291583  1.0
  Si  Si11  1  0.75000000  0.26565067  0.06845851  1.0
  Si  Si12  1  0.25000000  0.65150691  0.32026049  1.0
  Si  Si13  1  0.25000000  0.15492953  0.18180827  1.0
  Si  Si14  1  0.75000000  0.34593947  0.67909168  1.0
  Si  Si15  1  0.75000000  0.84632452  0.81987808  1.0

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