LaZr9O20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675329 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaZr9O20

MP-ID

mp-675329

Elements

Sites

Density

5.8628

g/cm³

Volume

362.51

Å³

Cell a

6.4939

Cell b

7.4459

Cell c

8.2429

α Angle

77.37

β Angle

75.44

γ Angle

71.97

Space Group

Point Group

Crystal System

Triclinic

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
29.38	3.0397	100.0	(1,0,-2)
29.45	3.0334	99.8	(2,0,1)
29.48	3.0304	99.4	(0,2,-1)
29.51	3.0274	99.2	(1,2,2)
33.53	2.6729	36.8	(2,2,0)
34.41	2.6065	28.4	(1,0,3)
34.47	2.6017	28.4	(1,-2,-1)
41.66	2.1679	1.2	(2,1,-2)
41.74	2.1640	1.6	(3,1,1)
41.78	2.1618	1.7	(1,3,-1)
41.84	2.1590	1.3	(2,3,2)
48.74	1.8683	36.2	(1,2,-3)
48.75	1.8679	36.2	(3,0,-1)
48.86	1.8640	36.2	(3,2,3)
48.95	1.8608	35.8	(1,4,1)
49.48	1.8421	38.3	(0,2,4)
49.52	1.8407	37.9	(2,-2,2)
57.34	1.6069	14.2	(3,2,-2)
57.43	1.6046	14.2	(4,2,1)
57.48	1.6032	14.1	(2,4,-1)
57.55	1.6014	14.2	(3,4,2)
58.54	1.5769	13.5	(0,0,5)
58.61	1.5751	13.5	(2,-2,-3)
58.61	1.5751	13.4	(1,-2,4)

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Energy Properties

Formation Energy/atom

-3.69242

eV/atom

Energy/atom

-9.71991

eV/atom

Energy above Hull

0.0752

eV/atom

Uncorrected Energy

-9.2619

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

1.2693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7449

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1929

J/mol·K

Ω Parameter

52.9408

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.027%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0063

smaller = more stable mixing

VEC

3.967

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.084

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6780

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaacbycb aaaeaxdn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675329

Reference Citation

The crystal structure and related material properties of LaZr9O20 were obtained from the Materials Project database (MP-ID: mp-675329, 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…

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Raw CIF Data

# generated using pymatgen
data_LaZr9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49391600
_cell_length_b   7.44586394
_cell_length_c   8.24292230
_cell_angle_alpha   77.37059099
_cell_angle_beta   75.44417822
_cell_angle_gamma   71.97038043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr9O20
_chemical_formula_sum   'La1 Zr9 O20'
_cell_volume   362.51136905
_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
  La  La0  1  0.39880600  0.34898900  0.70047800  1.0
  Zr  Zr1  1  0.19193900  0.54939400  0.10390500  1.0
  Zr  Zr2  1  0.20309100  0.04419700  0.10091400  1.0
  Zr  Zr3  1  0.59552600  0.14684300  0.29896100  1.0
  Zr  Zr4  1  0.60336200  0.64981800  0.29834100  1.0
  Zr  Zr5  1  0.00479000  0.76034700  0.49183300  1.0
  Zr  Zr6  1  0.99599700  0.25505800  0.49472800  1.0
  Zr  Zr7  1  0.39392400  0.85138300  0.70422000  1.0
  Zr  Zr8  1  0.80943100  0.95023800  0.89873100  1.0
  Zr  Zr9  1  0.79583000  0.44997700  0.90283500  1.0
  O  O10  1  0.58459800  0.47199200  0.14070800  1.0
  O  O11  1  0.87786100  0.67394700  0.03639100  1.0
  O  O12  1  0.00149900  0.06105300  0.34043200  1.0
  O  O13  1  0.28123000  0.27664200  0.24194300  1.0
  O  O14  1  0.81060700  0.12760000  0.06549400  1.0
  O  O15  1  0.51084600  0.93006100  0.17398200  1.0
  O  O16  1  0.38254400  0.68080200  0.53214800  1.0
  O  O17  1  0.68996100  0.87249600  0.43949300  1.0
  O  O18  1  0.21935100  0.72773000  0.25440600  1.0
  O  O19  1  0.92067900  0.53158300  0.35057000  1.0
  O  O20  1  0.79354900  0.26145400  0.74479500  1.0
  O  O21  1  0.04870200  0.48386300  0.63264100  1.0
  O  O22  1  0.64779900  0.32263600  0.44153300  1.0
  O  O23  1  0.31691700  0.12264300  0.55439400  1.0
  O  O24  1  0.16518800  0.88334800  0.93682600  1.0
  O  O25  1  0.48604400  0.03722200  0.85392600  1.0
  O  O26  1  0.01917300  0.92484900  0.66206000  1.0
  O  O27  1  0.72079800  0.72613300  0.75653300  1.0
  O  O28  1  0.42073300  0.54955700  0.87491200  1.0
  O  O29  1  0.10922600  0.32814300  0.97186700  1.0

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