Li2La2Si2Ge

High-Entropy Materials HEA

MP-ID: mp-3248211 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2La2Si2Ge

MP-ID

mp-3248211

Elements

Sites

Density

4.7226

g/cm³

Volume

295.71

Å³

Cell a

9.6864

Cell b

9.6864

Cell c

6.9233

α Angle

90.00

β Angle

90.00

γ Angle

152.92

Space Group

Cmcm

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
9.39	9.4172	1.8	(1,-1,0)
15.89	5.5781	2.3	(1,-1,1)
20.14	4.4096	38.1	(1,0,0)
22.84	3.8935	26.7	(2,-2,1)
24.21	3.6765	14.3	(2,-1,0)
25.74	3.4616	41.0	(0,0,2)
27.45	3.2491	1.1	(1,-1,2)
27.47	3.2471	4.7	(2,-1,1)
30.86	2.8978	4.9	(3,-2,0)
31.29	2.8589	23.6	(3,-3,1)
32.89	2.7229	57.5	(1,0,2)
33.52	2.6731	100.0	(3,-2,1)
35.62	2.5203	6.1	(2,-1,2)
38.23	2.3543	6.0	(4,-4,0)
38.72	2.3254	1.1	(3,-3,2)
39.75	2.2678	23.5	(1,1,0)
40.47	2.2290	5.8	(4,-4,1)
40.60	2.2220	2.2	(2,-3,2)
40.60	2.2220	2.2	(3,-2,2)
43.68	2.0723	12.8	(2,-2,3)
46.33	1.9596	4.2	(1,-3,1)
46.33	1.9596	4.2	(3,-1,1)
46.66	1.9467	1.6	(4,-4,2)
47.25	1.9238	2.6	(4,-3,2)

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Energy Properties

Formation Energy/atom

-0.76562

eV/atom

Energy/atom

-14.43454

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4345

eV/atom

Volume/atom

21.12

Å³

c/a Ratio

0.7147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.3364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.810%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4473

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.601

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248211

Reference Citation

The crystal structure and related material properties of Li2La2Si2Ge were obtained from the Materials Project database (MP-ID: mp-3248211, 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_Li2La2Si2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68640590
_cell_length_b   9.68640617
_cell_length_c   6.92328239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.92007311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2La2Si2Ge
_chemical_formula_sum   'Li4 La4 Si4 Ge2'
_cell_volume   295.71348040
_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  0.81259638  0.18740362  0.43903104  1.0
  Li  Li1  1  0.18740362  0.81259638  0.56096896  1.0
  Li  Li2  1  0.81259638  0.18740362  0.06096896  1.0
  Li  Li3  1  0.18740362  0.81259638  0.93903104  1.0
  La  La4  1  0.55196500  0.44803500  0.75000000  1.0
  La  La5  1  0.44803500  0.55196500  0.25000000  1.0
  La  La6  1  0.34071179  0.65928821  0.75000000  1.0
  La  La7  1  0.65928821  0.34071179  0.25000000  1.0
  Si  Si8  1  0.94346791  0.05653209  0.92254404  1.0
  Si  Si9  1  0.05653209  0.94346791  0.07745596  1.0
  Si  Si10  1  0.94346791  0.05653209  0.57745596  1.0
  Si  Si11  1  0.05653209  0.94346791  0.42254404  1.0
  Ge  Ge12  1  0.71976404  0.28023596  0.75000000  1.0
  Ge  Ge13  1  0.28023596  0.71976404  0.25000000  1.0

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