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LaZr9O20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675563 · Space group: P-1 (#2)

Basic Information

Formula
LaZr9O20
MP-ID
mp-675563
Elements
3
Sites
30
Density
6.0031
g/cm³
Volume
354.04
ų
Cell a
6.3810
Å
Cell b
7.3724
Å
Cell c
8.2431
Å
α Angle
102.99
°
β Angle
97.44
°
γ Angle
106.69
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
29.66 3.0118 99.9 (0,2,-2)
29.68 3.0096 100.0 (2,0,-1)
29.69 3.0086 99.7 (1,0,2)
29.70 3.0075 99.5 (1,-2,-1)
34.39 2.6078 29.1 (1,2,0)
34.41 2.6062 29.0 (1,0,-3)
34.43 2.6046 29.1 (2,-2,1)
49.41 1.8446 39.5 (2,2,-3)
49.45 1.8431 39.3 (1,-4,1)
49.45 1.8431 39.3 (1,-2,4)
49.47 1.8426 39.2 (3,0,1)
49.48 1.8422 39.2 (0,2,3)
49.50 1.8416 39.2 (3,-2,-2)
58.69 1.5731 13.8 (1,4,-2)
58.71 1.5726 13.8 (3,2,-1)
58.71 1.5726 13.8 (1,2,-5)
58.74 1.5718 13.7 (3,0,-4)
58.75 1.5717 13.7 (2,2,2)
58.75 1.5717 13.8 (0,4,1)
58.75 1.5715 13.8 (2,-4,3)
58.76 1.5714 13.7 (0,0,5)
58.78 1.5709 13.7 (3,-2,3)
58.79 1.5707 13.8 (2,-2,-4)
58.79 1.5706 13.7 (4,-2,0)
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Energy Properties

Formation Energy/atom
-3.67005
eV/atom
Energy/atom
-9.69754
eV/atom
Energy above Hull
0.0976
eV/atom
Uncorrected Energy
-9.2395
eV/atom
Volume/atom
11.80
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.601
Family
O-rich Multi-Component
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675563
Reference Citation

The crystal structure and related material properties of LaZr9O20 were obtained from the Materials Project database (MP-ID: mp-675563, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LaZr9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38098400
_cell_length_b   7.37237103
_cell_length_c   8.24310675
_cell_angle_alpha   102.98725451
_cell_angle_beta   97.43930298
_cell_angle_gamma   106.68909220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr9O20
_chemical_formula_sum   'La1 Zr9 O20'
_cell_volume   354.03871287
_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  0.00000000  0.50000000  0.00000000  1.0
  Zr  Zr1  1  0.79810600  0.59974800  0.59719200  1.0
  Zr  Zr2  1  0.59935700  0.19839900  0.20065500  1.0
  Zr  Zr3  1  0.40064300  0.80160100  0.79934500  1.0
  Zr  Zr4  1  0.79846700  0.09762100  0.59704400  1.0
  Zr  Zr5  1  0.20189400  0.40025200  0.40280800  1.0
  Zr  Zr6  1  0.60033700  0.70131800  0.20028600  1.0
  Zr  Zr7  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr8  1  0.39966300  0.29868200  0.79971400  1.0
  Zr  Zr9  1  0.20153300  0.90237900  0.40295600  1.0
  O  O10  1  0.64466700  0.92576500  0.04823000  1.0
  O  O11  1  0.44267800  0.52479300  0.64559400  1.0
  O  O12  1  0.72880800  0.36409800  0.73342400  1.0
  O  O13  1  0.26251400  0.12626800  0.25051200  1.0
  O  O14  1  0.62768300  0.41880300  0.05648900  1.0
  O  O15  1  0.55692100  0.97979900  0.35230100  1.0
  O  O16  1  0.44307900  0.02020100  0.64769900  1.0
  O  O17  1  0.04810800  0.74022700  0.83977500  1.0
  O  O18  1  0.73748600  0.87373200  0.74948800  1.0
  O  O19  1  0.37231700  0.58119700  0.94351100  1.0
  O  O20  1  0.85638600  0.32795100  0.45371200  1.0
  O  O21  1  0.27119200  0.63590200  0.26657600  1.0
  O  O22  1  0.55732200  0.47520700  0.35440600  1.0
  O  O23  1  0.15006600  0.17421500  0.54439800  1.0
  O  O24  1  0.05279200  0.20406500  0.83717400  1.0
  O  O25  1  0.35533300  0.07423500  0.95177000  1.0
  O  O26  1  0.84993400  0.82578500  0.45560200  1.0
  O  O27  1  0.94720800  0.79593500  0.16282600  1.0
  O  O28  1  0.14361400  0.67204900  0.54628800  1.0
  O  O29  1  0.95189200  0.25977300  0.16022500  1.0
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