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LaAgO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-768308 · Space group: R3c (#161)

Basic Information

Formula
LaAgO3
MP-ID
mp-768308
Elements
3
Sites
10
Density
6.9928
g/cm³
Volume
139.99
ų
Cell a
5.7311
Å
Cell b
5.7311
Å
Cell c
5.7311
Å
α Angle
62.32
°
β Angle
62.32
°
γ Angle
62.32
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.58 4.1187 2.5 (1,1,0)
30.14 2.9654 100.0 (1,0,-1)
31.25 2.8621 66.1 (2,1,1)
31.25 2.8621 33.1 (1,1,2)
36.05 2.4917 1.0 (2,0,1)
36.05 2.4917 2.0 (2,1,0)
37.37 2.4066 2.8 (2,0,0)
39.21 2.2979 1.7 (2,2,2)
43.97 2.0594 33.3 (2,0,2)
43.97 2.0594 16.7 (2,2,0)
50.23 1.8164 2.8 (3,2,1)
53.52 1.7121 18.7 (2,-1,-1)
53.52 1.7121 9.3 (1,1,-2)
54.23 1.6915 43.7 (3,1,0)
56.31 1.6339 17.8 (3,3,2)
62.66 1.4827 4.6 (2,-2,0)
62.66 1.4827 9.3 (2,0,-2)
65.19 1.4310 9.0 (4,2,2)
65.19 1.4310 4.5 (2,2,4)
68.32 1.3729 1.3 (4,1,1)
71.69 1.3165 5.5 (3,-1,2)
71.69 1.3165 11.0 (3,2,-1)
73.48 1.2888 16.3 (4,3,1)
79.69 1.2033 4.3 (4,0,0)
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Energy Properties

Formation Energy/atom
-2.08859
eV/atom
Energy/atom
-6.61316
eV/atom
Energy above Hull
0.0367
eV/atom
Uncorrected Energy
-6.2010
eV/atom
Volume/atom
14.00
ų
c/a Ratio
1.0000

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 · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.7155
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.965%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9789
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.725
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.550
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768308
Reference Citation

The crystal structure and related material properties of LaAgO3 were obtained from the Materials Project database (MP-ID: mp-768308, 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_LaAgO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73108100
_cell_length_b   5.73108100
_cell_length_c   5.73108061
_cell_angle_alpha   62.31957935
_cell_angle_beta   62.31957935
_cell_angle_gamma   62.31958708
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAgO3
_chemical_formula_sum   'La2 Ag2 O6'
_cell_volume   139.99486405
_cell_formula_units_Z   2
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  0.25793300  0.25793300  0.25793300  1.0
  La  La1  1  0.75793300  0.75793300  0.75793300  1.0
  Ag  Ag2  1  0.99778100  0.99778100  0.99778100  1.0
  Ag  Ag3  1  0.49778100  0.49778100  0.49778100  1.0
  O  O4  1  0.84957600  0.23103500  0.64539400  1.0
  O  O5  1  0.73103500  0.34957600  0.14539400  1.0
  O  O6  1  0.34957600  0.14539400  0.73103500  1.0
  O  O7  1  0.64539400  0.84957600  0.23103500  1.0
  O  O8  1  0.23103500  0.64539400  0.84957600  1.0
  O  O9  1  0.14539400  0.73103500  0.34957600  1.0
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