Li2Pa2Zn15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292564 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2Pa2Zn15

MP-ID

mp-3292564

Elements

Sites

Density

8.2720

g/cm³

Volume

292.50

Å³

Cell a

6.7096

Cell b

6.6786

Cell c

6.6787

α Angle

83.26

β Angle

82.38

γ Angle

82.38

Space Group

C2/m

Point Group

2/m

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
13.41	6.6032	42.1	(1,0,0)
13.45	6.5856	7.1	(0,0,1)
13.45	6.5855	7.1	(0,1,0)
17.86	4.9676	4.2	(1,0,1)
17.86	4.9675	4.2	(1,1,0)
20.01	4.4369	42.3	(0,1,-1)
20.14	4.4083	14.1	(1,-1,0)
20.14	4.4082	14.1	(1,0,-1)
20.53	4.3261	44.9	(1,1,1)
24.17	3.6828	1.2	(1,-1,1)
24.17	3.6827	1.2	(1,1,-1)
24.43	3.6441	1.7	(1,-1,-1)
27.01	3.3016	19.3	(2,0,0)
27.08	3.2928	21.5	(0,0,2)
27.08	3.2928	21.5	(0,2,0)
28.77	3.1030	31.3	(2,0,1)
28.77	3.1029	31.3	(2,1,0)
28.82	3.0975	13.4	(1,0,2)
28.82	3.0974	13.4	(1,2,0)
29.06	3.0726	30.1	(0,1,2)
29.06	3.0725	30.1	(0,2,1)
29.81	2.9974	6.0	(2,1,1)
29.96	2.9820	17.3	(1,1,2)
29.97	2.9820	17.3	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.17183

eV/atom

Energy/atom

-15.54786

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5479

eV/atom

Volume/atom

15.39

Å³

c/a Ratio

0.9954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4957

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005110

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

0.3586

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2054

smaller = more stable mixing

VEC

10.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.074

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6013

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.800

Family

Zn-based Alloy

Matrix Element

Zn · 0.789

Related Tasks

Related computation task IDs (1)

aaahfirc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292564

Reference Citation

The crystal structure and related material properties of Li2Pa2Zn15 were obtained from the Materials Project database (MP-ID: mp-3292564, 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_Li2Pa2Zn15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70958712
_cell_length_b   6.67863633
_cell_length_c   6.67873082
_cell_angle_alpha   83.26305882
_cell_angle_beta   82.38060631
_cell_angle_gamma   82.38282302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Pa2Zn15
_chemical_formula_sum   'Li2 Pa2 Zn15'
_cell_volume   292.50083847
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Pa  Pa2  1  0.65723165  0.65765698  0.65766274  1.0
  Pa  Pa3  1  0.34276835  0.34234302  0.34233726  1.0
  Zn  Zn4  1  0.34692009  0.35208320  0.84148411  1.0
  Zn  Zn5  1  0.85378735  0.34701581  0.34701918  1.0
  Zn  Zn6  1  0.09920512  0.10404373  0.10402556  1.0
  Zn  Zn7  1  0.90079488  0.89595627  0.89597444  1.0
  Zn  Zn8  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn9  1  0.29019633  0.70559845  0.00052319  1.0
  Zn  Zn10  1  0.70981010  0.99947972  0.29439049  1.0
  Zn  Zn11  1  0.00000272  0.29181916  0.70817094  1.0
  Zn  Zn12  1  0.70980367  0.29440155  0.99947681  1.0
  Zn  Zn13  1  0.29018990  0.00052028  0.70560951  1.0
  Zn  Zn14  1  0.99999728  0.70818084  0.29182906  1.0
  Zn  Zn15  1  0.14621265  0.65298419  0.65298082  1.0
  Zn  Zn16  1  0.65307991  0.64791680  0.15851589  1.0
  Zn  Zn17  1  0.65307951  0.15852970  0.64791734  1.0
  Zn  Zn18  1  0.34692049  0.84147030  0.35208266  1.0

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