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La2Co2Se2O3

High-Entropy Materials HEA

MP-ID: mp-1079800 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Co2Se2O3
MP-ID
mp-1079800
Elements
4
Sites
9
Density
6.4014
g/cm³
Volume
156.06
ų
Cell a
9.7275
Å
Cell b
9.7275
Å
Cell c
9.7275
Å
α Angle
155.67
°
β Angle
155.67
°
γ Angle
34.68
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
26.07 3.4180 42.8 (2,1,-1)
28.85 3.0952 6.4 (3,3,-3)
30.85 2.8988 28.1 (0,0,1)
32.35 2.7671 23.8 (1,1,0)
32.53 2.7525 100.0 (3,2,-2)
36.54 2.4589 33.3 (2,2,-1)
44.18 2.0498 44.6 (1,-1,1)
49.05 1.8571 7.6 (5,5,-5)
49.45 1.8431 9.8 (5,4,-4)
50.36 1.8120 25.8 (4,4,-3)
52.02 1.7579 13.3 (2,1,0)
53.63 1.7090 4.5 (4,2,-2)
55.93 1.6440 41.4 (3,2,-1)
59.08 1.5637 5.2 (5,5,-4)
59.19 1.5611 1.8 (6,5,-5)
59.75 1.5476 2.6 (6,6,-6)
64.27 1.4494 13.8 (0,0,2)
68.13 1.3763 11.1 (6,4,-4)
68.46 1.3706 7.5 (5,4,-3)
69.71 1.3490 2.8 (7,6,-6)
70.58 1.3344 2.7 (3,0,0)
71.93 1.3126 1.8 (3,3,-1)
72.98 1.2964 5.1 (1,-1,2)
73.80 1.2839 4.6 (2,0,1)
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Energy Properties

Formation Energy/atom
-2.13664
eV/atom
Energy/atom
-7.24493
eV/atom
Energy above Hull
0.2398
eV/atom
Uncorrected Energy
-6.6519
eV/atom
Volume/atom
17.34
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0070
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.038490
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3689
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3812
J/mol·K
Ω Parameter
2.1386
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.426%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8948
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.183
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9875
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079800
Reference Citation

The crystal structure and related material properties of La2Co2Se2O3 were obtained from the Materials Project database (MP-ID: mp-1079800, 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_La2Co2Se2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72751472
_cell_length_b   9.72751472
_cell_length_c   9.72751472
_cell_angle_alpha   155.67103254
_cell_angle_beta   155.67103254
_cell_angle_gamma   34.67521575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Co2Se2O3
_chemical_formula_sum   'La2 Co2 Se2 O3'
_cell_volume   156.05520783
_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  0.31575600  0.31575600  0.00000000  1.0
  La  La1  1  0.68424400  0.68424400  0.00000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.50000000  1.0
  Se  Se4  1  0.90448100  0.90448100  0.00000000  1.0
  Se  Se5  1  0.09551900  0.09551900  0.00000000  1.0
  O  O6  1  0.25000000  0.75000000  0.50000000  1.0
  O  O7  1  0.75000000  0.25000000  0.50000000  1.0
  O  O8  1  0.50000000  0.50000000  0.00000000  1.0
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