Li7ZrO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-937761 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li7ZrO6

MP-ID

mp-937761

Elements

Sites

Density

2.7712

g/cm³

Volume

141.30

Å³

Cell a

6.0389

Cell b

6.0389

Cell c

6.0389

α Angle

56.00

β Angle

56.00

γ Angle

56.00

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
17.48	5.0745	24.9	(1,1,1)
18.99	4.6736	100.0	(1,0,0)
21.53	4.1265	74.4	(1,1,0)
29.70	3.0082	24.0	(2,1,1)
31.56	2.8352	3.8	(1,0,-1)
34.67	2.5877	17.1	(2,2,1)
36.30	2.4751	58.8	(2,1,0)
37.09	2.4240	12.1	(1,1,-1)
38.53	2.3368	3.3	(0,0,2)
38.53	2.3368	6.7	(2,0,0)
43.88	2.0632	10.4	(2,2,0)
45.62	1.9885	5.9	(3,2,2)
47.58	1.9113	8.5	(3,1,1)
48.13	1.8907	36.0	(3,2,1)
49.47	1.8424	4.3	(1,0,-2)
49.47	1.8424	8.5	(2,0,-1)
50.62	1.8032	13.6	(2,1,-1)
51.50	1.7744	4.8	(3,3,2)
54.23	1.6915	3.4	(3,3,3)
55.05	1.6683	3.3	(1,0,3)
55.05	1.6683	6.6	(3,1,0)
56.19	1.6369	18.8	(2,-1,-1)
56.53	1.6280	6.1	(3,3,1)
58.21	1.5848	3.1	(2,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.35906

eV/atom

Energy/atom

-6.04463

eV/atom

Energy above Hull

0.0744

eV/atom

Uncorrected Energy

-5.7502

eV/atom

Volume/atom

10.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8982

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4677

J/mol·K

Ω Parameter

1.8002

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1989

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.669

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8176

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (2)

aaacbkim aaaefxus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-937761

Reference Citation

The crystal structure and related material properties of Li7ZrO6 were obtained from the Materials Project database (MP-ID: mp-937761, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li7ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03888175
_cell_length_b   6.03888175
_cell_length_c   6.03888227
_cell_angle_alpha   56.00218999
_cell_angle_beta   56.00218999
_cell_angle_gamma   56.00218672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7ZrO6
_chemical_formula_sum   'Li7 Zr1 O6'
_cell_volume   141.30106333
_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  0.49131400  0.92798400  0.22982500  1.0
  Li  Li1  1  0.72935100  0.49486800  0.12493400  1.0
  Li  Li2  1  0.12493400  0.72935100  0.49486800  1.0
  Li  Li3  1  0.65328600  0.65328600  0.65328600  1.0
  Li  Li4  1  0.92798400  0.22982500  0.49131400  1.0
  Li  Li5  1  0.22982500  0.49131400  0.92798400  1.0
  Li  Li6  1  0.49486800  0.12493400  0.72935100  1.0
  Zr  Zr7  1  0.00019500  0.00019500  0.00019500  1.0
  O  O8  1  0.38727000  0.79682400  0.07014700  1.0
  O  O9  1  0.88098600  0.63003000  0.23809100  1.0
  O  O10  1  0.23809100  0.88098600  0.63003000  1.0
  O  O11  1  0.79682400  0.07014700  0.38727000  1.0
  O  O12  1  0.07014700  0.38727000  0.79682400  1.0
  O  O13  1  0.63003000  0.23809100  0.88098600  1.0

Get direct link