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LaCoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-561922 · Space group: P-1 (#2)

Basic Information

Formula
LaCoO3
MP-ID
mp-561922
Elements
3
Sites
10
Density
7.2120
g/cm³
Volume
113.21
ų
Cell a
5.3795
Å
Cell b
5.3785
Å
Cell c
5.4567
Å
α Angle
60.09
°
β Angle
60.28
°
γ Angle
61.54
°
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
22.92 3.8799 24.3 (0,1,1)
22.98 3.8697 24.1 (1,0,1)
23.60 3.7695 21.2 (1,1,0)
32.54 2.7519 100.0 (1,-1,0)
32.83 2.7280 100.0 (1,1,2)
32.93 2.7196 90.7 (1,0,-1)
33.03 2.7119 89.3 (0,1,-1)
33.33 2.6886 91.9 (2,1,1)
33.33 2.6879 91.0 (1,2,1)
38.53 2.3368 1.4 (0,1,2)
40.54 2.2252 20.7 (0,0,2)
40.55 2.2249 21.1 (2,0,0)
40.63 2.2203 21.4 (0,2,0)
41.12 2.1951 22.5 (2,2,2)
46.83 1.9399 57.2 (0,2,2)
46.96 1.9348 57.0 (2,0,2)
48.29 1.8848 55.0 (2,2,0)
52.59 1.7403 2.6 (1,-2,-1)
52.68 1.7375 3.0 (2,-1,1)
52.82 1.7332 3.8 (1,-1,-2)
52.98 1.7282 2.6 (1,2,3)
53.01 1.7274 3.7 (1,-1,2)
53.07 1.7255 2.3 (2,1,3)
53.37 1.7167 3.1 (1,3,2)
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Energy Properties

Formation Energy/atom
-2.58851
eV/atom
Energy/atom
-7.97118
eV/atom
Energy above Hull
0.0114
eV/atom
Uncorrected Energy
-7.2314
eV/atom
Volume/atom
11.32
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.9811
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.035170
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
1.4575
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.759%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9866
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.388
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
0.567
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-561922
Reference Citation

The crystal structure and related material properties of LaCoO3 were obtained from the Materials Project database (MP-ID: mp-561922, 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_LaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37951609
_cell_length_b   5.37845795
_cell_length_c   5.45666375
_cell_angle_alpha   60.09469467
_cell_angle_beta   60.28142536
_cell_angle_gamma   61.54033686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCoO3
_chemical_formula_sum   'La2 Co2 O6'
_cell_volume   113.20636656
_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  0.74770769  0.75315827  0.25039457  1.0
  La  La1  1  0.25229004  0.24683845  0.74959791  1.0
  Co  Co2  1  0.50000627  0.49998415  0.00001616  1.0
  Co  Co3  1  0.99997459  0.99998763  0.50001341  1.0
  O  O4  1  0.26590530  0.69603998  0.31725259  1.0
  O  O5  1  0.73407055  0.30398267  0.68272635  1.0
  O  O6  1  0.81743776  0.21955570  0.19474876  1.0
  O  O7  1  0.18255752  0.78042423  0.80528837  1.0
  O  O8  1  0.70887463  0.78864888  0.75102112  1.0
  O  O9  1  0.29117666  0.21138105  0.24893977  1.0
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