Li2Ca2Zn15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295916 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Ca2Zn15

MP-ID

mp-3295916

Elements

Sites

Density

5.8898

g/cm³

Volume

303.13

Å³

Cell a

6.7596

Cell b

6.7596

Cell c

6.7596

α Angle

83.38

β Angle

83.38

γ Angle

83.38

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.75	4.4960	83.8	(1,0,-1)
20.52	4.3290	3.6	(1,1,1)
23.86	3.7296	2.1	(1,-1,-1)
23.86	3.7296	4.2	(1,1,-1)
26.70	3.3393	1.9	(2,0,0)
28.63	3.1184	5.6	(2,1,0)
31.16	2.8705	3.7	(2,0,-1)
33.43	2.6808	3.0	(2,1,-1)
33.43	2.6808	3.0	(1,2,-1)
34.55	2.5957	11.6	(2,-1,-1)
36.02	2.4936	13.0	(2,2,0)
36.47	2.4640	1.0	(2,2,1)
40.11	2.2480	41.5	(2,0,-2)
40.52	2.2262	18.0	(3,0,0)
40.52	2.2262	91.7	(2,2,-1)
41.41	2.1806	1.3	(1,3,0)
41.73	2.1645	48.0	(2,2,2)
41.81	2.1608	10.1	(3,1,1)
42.43	2.1305	1.4	(2,1,-2)
44.19	2.0494	1.4	(3,0,-1)
45.46	1.9950	100.0	(3,1,-1)
46.57	1.9503	18.8	(3,2,1)
47.21	1.9253	5.4	(3,-1,-1)
48.84	1.8648	6.5	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.23476

eV/atom

Energy/atom

-8.26155

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.2616

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Zn · 0.789

Element Family

3d-TM

Solute Fraction

0.211

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6606

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4921

J/mol·K

Ω Parameter

0.1935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.663%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2691

smaller = more stable mixing

VEC

9.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6013

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.840

Family

Zn-based Alloy

Matrix Element

Zn · 0.789

Related Tasks

Related computation task IDs (1)

aaahfnqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295916

Reference Citation

The crystal structure and related material properties of Li2Ca2Zn15 were obtained from the Materials Project database (MP-ID: mp-3295916, 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_Li2Ca2Zn15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75958569
_cell_length_b   6.75958463
_cell_length_c   6.75958486
_cell_angle_alpha   83.38332693
_cell_angle_beta   83.38333124
_cell_angle_gamma   83.38333060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ca2Zn15
_chemical_formula_sum   'Li2 Ca2 Zn15'
_cell_volume   303.12711008
_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  0.90094632  0.90094632  0.90094632  1.0
  Li  Li1  1  0.09905368  0.09905368  0.09905368  1.0
  Ca  Ca2  1  0.65868075  0.65868075  0.65868075  1.0
  Ca  Ca3  1  0.34131925  0.34131925  0.34131925  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn6  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn7  1  0.29517715  0.70482285  0.00000000  1.0
  Zn  Zn8  1  0.70482285  1.00000000  0.29517715  1.0
  Zn  Zn9  1  1.00000000  0.29517715  0.70482285  1.0
  Zn  Zn10  1  0.29517715  0.00000000  0.70482285  1.0
  Zn  Zn11  1  0.00000000  0.70482285  0.29517715  1.0
  Zn  Zn12  1  0.70482285  0.29517715  1.00000000  1.0
  Zn  Zn13  1  0.34765841  0.34765841  0.84243091  1.0
  Zn  Zn14  1  0.34765841  0.84243091  0.34765841  1.0
  Zn  Zn15  1  0.84243091  0.34765841  0.34765841  1.0
  Zn  Zn16  1  0.65234159  0.65234159  0.15756909  1.0
  Zn  Zn17  1  0.65234159  0.15756909  0.65234159  1.0
  Zn  Zn18  1  0.15756909  0.65234159  0.65234159  1.0

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