LiCe2Si4Ag

High-Entropy Materials HEA

MP-ID: mp-3248323 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiCe2Si4Ag

MP-ID

mp-3248323

Elements

Sites

Density

5.4487

g/cm³

Volume

154.63

Å³

Cell a

9.0786

Cell b

9.0786

Cell c

4.1785

α Angle

90.00

β Angle

90.00

γ Angle

153.32

Space Group

Amm2

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
20.10	4.4169	4.2	(2,-2,0)
21.26	4.1785	5.3	(0,0,1)
21.80	4.0762	26.3	(1,0,0)
23.55	3.7772	32.6	(1,-1,1)
26.10	3.4136	9.0	(2,-1,0)
29.43	3.0354	18.6	(2,-2,1)
30.36	2.9446	14.6	(3,-3,0)
30.64	2.9178	4.0	(0,1,1)
30.64	2.9178	4.0	(1,0,1)
33.17	2.7010	35.7	(3,-2,0)
33.91	2.6436	100.0	(2,-1,1)
37.36	2.4070	11.0	(3,-3,1)
39.74	2.2683	3.8	(3,-2,1)
40.86	2.2084	1.9	(4,-4,0)
41.78	2.1619	5.6	(4,-3,0)
43.19	2.0946	18.5	(1,1,0)
43.31	2.0892	18.3	(0,0,2)
46.51	1.9525	17.5	(4,-4,1)
48.62	1.8725	1.1	(1,1,1)
48.99	1.8593	6.4	(1,0,2)
49.78	1.8318	8.9	(2,0,1)
51.27	1.7820	1.4	(1,-2,2)
51.27	1.7820	1.4	(2,-1,2)
51.40	1.7776	3.9	(4,-5,0)

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Energy Properties

Formation Energy/atom

-0.60974

eV/atom

Energy/atom

-15.67460

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6746

eV/atom

Volume/atom

19.33

Å³

c/a Ratio

0.4603

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8736

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.3848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4052

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248323

Reference Citation

The crystal structure and related material properties of LiCe2Si4Ag were obtained from the Materials Project database (MP-ID: mp-3248323, 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_LiCe2Si4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07863423
_cell_length_b   9.07863516
_cell_length_c   4.17848454
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.32149955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCe2Si4Ag
_chemical_formula_sum   'Li1 Ce2 Si4 Ag1'
_cell_volume   154.62883928
_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  0.25047606  0.74952394  0.25000000  1.0
  Ce  Ce1  1  0.59793750  0.40206250  0.25000000  1.0
  Ce  Ce2  1  0.40211564  0.59788436  0.75000000  1.0
  Si  Si3  1  0.96765072  0.03234928  0.25000000  1.0
  Si  Si4  1  0.03284708  0.96715292  0.75000000  1.0
  Si  Si5  1  0.83584824  0.16415176  0.25000000  1.0
  Si  Si6  1  0.16411545  0.83588455  0.75000000  1.0
  Ag  Ag7  1  0.74900832  0.25099168  0.75000000  1.0

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