Li2Er2Si2Ge

High-Entropy Materials HEA

MP-ID: mp-3249136 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Er2Si2Ge

MP-ID

mp-3249136

Elements

Sites

Density

6.3046

g/cm³

Volume

251.38

Å³

Cell a

9.1886

Cell b

9.1886

Cell c

6.6615

α Angle

90.00

β Angle

90.00

γ Angle

153.45

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
9.89	8.9432	4.0	(1,-1,0)
16.59	5.3423	3.3	(1,-1,1)
21.64	4.1069	45.2	(1,0,0)
23.97	3.7127	32.3	(2,-2,1)
25.87	3.4443	11.7	(2,-1,0)
26.77	3.3308	43.3	(0,0,2)
29.19	3.0595	4.4	(2,-1,1)
32.82	2.7287	2.6	(3,-2,0)
32.92	2.7210	28.2	(3,-3,1)
34.68	2.5869	60.1	(1,0,2)
35.55	2.5250	100.0	(3,-2,1)
37.57	2.3943	5.7	(2,-1,2)
40.34	2.2358	4.4	(4,-4,0)
40.61	2.2213	1.0	(3,-3,2)
42.66	2.1196	5.2	(4,-4,1)
42.84	2.1108	1.9	(3,-2,2)
42.86	2.1098	21.0	(1,1,0)
45.61	1.9888	13.1	(2,-2,3)
49.08	1.8564	1.1	(4,-4,2)
49.70	1.8343	9.5	(3,-1,1)
49.91	1.8274	1.4	(4,-3,2)
50.78	1.7979	3.2	(5,-4,0)
51.06	1.7886	6.4	(5,-5,0)
51.26	1.7823	14.8	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.70120

eV/atom

Energy/atom

-15.56460

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5646

eV/atom

Volume/atom

17.96

Å³

c/a Ratio

0.7250

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

0.9344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4221

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249136

Reference Citation

The crystal structure and related material properties of Li2Er2Si2Ge were obtained from the Materials Project database (MP-ID: mp-3249136, 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_Li2Er2Si2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18863839
_cell_length_b   9.18863834
_cell_length_c   6.66150439
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.45194198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Er2Si2Ge
_chemical_formula_sum   'Li4 Er4 Si4 Ge2'
_cell_volume   251.38069790
_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  0.80956673  0.19043327  0.55950394  1.0
  Li  Li1  1  0.19043327  0.80956673  0.44049606  1.0
  Li  Li2  1  0.19043327  0.80956673  0.05950394  1.0
  Li  Li3  1  0.80956673  0.19043327  0.94049606  1.0
  Er  Er4  1  0.55263683  0.44736317  0.25000000  1.0
  Er  Er5  1  0.44736317  0.55263683  0.75000000  1.0
  Er  Er6  1  0.34453414  0.65546586  0.25000000  1.0
  Er  Er7  1  0.65546586  0.34453414  0.75000000  1.0
  Si  Si8  1  0.94047061  0.05952939  0.07231389  1.0
  Si  Si9  1  0.05952939  0.94047061  0.92768611  1.0
  Si  Si10  1  0.05952939  0.94047061  0.57231389  1.0
  Si  Si11  1  0.94047061  0.05952939  0.42768611  1.0
  Ge  Ge12  1  0.72054257  0.27945743  0.25000000  1.0
  Ge  Ge13  1  0.27945743  0.72054257  0.75000000  1.0

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