Li11ZnBi6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296831 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Li11ZnBi6

MP-ID

mp-3296831

Elements

Sites

Density

6.0151

g/cm³

Volume

385.28

Å³

Cell a

8.0037

Cell b

8.0201

Cell c

6.9260

α Angle

90.06

β Angle

90.00

γ Angle

119.93

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
12.76	6.9361	1.5	(1,-1,0)
22.17	4.0100	100.0	(1,-2,0)
22.21	4.0018	45.8	(2,-1,0)
25.73	3.4630	5.7	(0,0,2)
28.79	3.1011	9.9	(0,1,-2)
28.81	3.0991	26.7	(1,-1,2)
28.82	3.0981	10.1	(0,1,2)
28.82	3.0976	26.2	(1,-1,-2)
34.19	2.6223	4.0	(1,-2,2)
34.23	2.6196	2.0	(1,-2,-2)
34.23	2.6196	2.0	(1,1,2)
34.24	2.6187	3.2	(2,-1,2)
36.61	2.4545	6.7	(0,2,-2)
36.66	2.4515	6.5	(0,2,2)
36.66	2.4512	15.5	(2,-2,2)
36.68	2.4498	15.8	(2,-2,-2)
38.87	2.3168	15.7	(0,3,0)
38.96	2.3120	14.9	(3,-3,0)
38.96	2.3120	14.9	(3,0,0)
43.21	2.0937	8.1	(1,-3,2)
43.24	2.0923	11.1	(2,-3,2)
43.26	2.0914	8.2	(1,-3,-2)
43.28	2.0905	5.4	(2,-3,-2)
43.28	2.0905	5.4	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.51795

eV/atom

Energy/atom

-21.97229

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9723

eV/atom

Volume/atom

21.40

Å³

c/a Ratio

0.8654

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 · 0.611

Element Family

Alkali-AlkEarth

Solute Fraction

0.389

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8818

J/mol·K

Ω Parameter

0.0863

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4880

smaller = more stable mixing

VEC

2.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7534

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.619

Family

Li-rich Multi-Component

Matrix Element

Li · 0.611

Related Tasks

Related computation task IDs (1)

aaahfozf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296831

Reference Citation

The crystal structure and related material properties of Li11ZnBi6 were obtained from the Materials Project database (MP-ID: mp-3296831, 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_Li11ZnBi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00365027
_cell_length_b   8.02008707
_cell_length_c   6.92603804
_cell_angle_alpha   90.05945099
_cell_angle_beta   90.00000001
_cell_angle_gamma   119.93223577
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11ZnBi6
_chemical_formula_sum   'Li11 Zn1 Bi6'
_cell_volume   385.28182915
_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  0.71017950  0.70423214  0.49997959  1.0
  Li  Li1  1  0.00594636  0.29576786  0.50002041  1.0
  Li  Li2  1  0.99430058  0.28810961  0.00023025  1.0
  Li  Li3  1  0.70619097  0.71189039  0.99976975  1.0
  Li  Li4  1  0.29366324  1.00000000  0.50000000  1.0
  Li  Li5  1  0.62230357  0.00014220  0.25119378  1.0
  Li  Li6  1  0.37439825  0.36723272  0.25981395  1.0
  Li  Li7  1  0.00621212  0.63205073  0.25990461  1.0
  Li  Li8  1  0.62216137  0.99985780  0.74880622  1.0
  Li  Li9  1  0.37415939  0.36794927  0.74009539  1.0
  Li  Li10  1  0.00716553  0.63276728  0.74018605  1.0
  Zn  Zn11  1  0.28569914  1.00000000  1.00000000  1.0
  Bi  Bi12  1  0.00199474  0.99988667  0.25133444  1.0
  Bi  Bi13  1  0.00210807  0.00011333  0.74866556  1.0
  Bi  Bi14  1  0.32906639  0.67250362  0.99971058  1.0
  Bi  Bi15  1  0.33854326  0.66920149  0.49933741  1.0
  Bi  Bi16  1  0.65656378  0.32749638  0.00028942  1.0
  Bi  Bi17  1  0.66934277  0.33079851  0.50066259  1.0

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