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La2Cr2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1097715 · Space group: Ima2 (#46)

Basic Information

Formula
La2Cr2O5
MP-ID
mp-1097715
Elements
3
Sites
18
Density
6.2894
g/cm³
Volume
243.85
ų
Cell a
8.8151
Å
Cell b
8.8151
Å
Cell c
8.8151
Å
α Angle
143.35
°
β Angle
143.12
°
γ Angle
52.97
°
Space Group
Ima2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.54 3.9450 11.7 (2,2,-2)
22.62 3.9310 17.5 (1,-1,0)
32.10 2.7881 22.5 (1,-1,1)
32.15 2.7846 100.0 (3,1,-2)
32.30 2.7713 27.0 (1,-1,-1)
36.52 2.4603 5.0 (1,-2,1)
39.58 2.2769 11.2 (1,3,-3)
39.75 2.2677 13.0 (3,1,-3)
46.01 1.9725 13.6 (4,4,-4)
46.19 1.9655 26.4 (2,-2,0)
46.55 1.9508 1.2 (4,1,-3)
51.86 1.7630 4.4 (5,3,-4)
51.88 1.7623 3.3 (2,-2,1)
51.98 1.7593 4.5 (4,0,-2)
52.15 1.7538 2.3 (2,-2,-1)
54.94 1.6714 1.2 (2,5,-4)
57.21 1.6103 9.6 (3,5,-5)
57.26 1.6090 19.0 (0,4,-3)
57.34 1.6070 11.3 (5,3,-5)
57.51 1.6026 18.7 (4,0,-3)
57.55 1.6016 1.2 (1,4,-4)
67.15 1.3941 2.8 (2,-2,2)
67.24 1.3923 13.9 (6,2,-4)
67.61 1.3856 4.4 (2,-2,-2)
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Energy Properties

Formation Energy/atom
-2.88209
eV/atom
Energy/atom
-8.87297
eV/atom
Energy above Hull
0.2036
eV/atom
Uncorrected Energy
-8.0471
eV/atom
Volume/atom
13.55
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
13.8497
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.056800
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
9.5072
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.477%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0405
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.679
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.408
Family
O-rich Multi-Component
Matrix Element
O · 0.556

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1097715
Reference Citation

The crystal structure and related material properties of La2Cr2O5 were obtained from the Materials Project database (MP-ID: mp-1097715, 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_La2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81505877
_cell_length_b   8.81505877
_cell_length_c   8.81505877
_cell_angle_alpha   143.35315591
_cell_angle_beta   143.12268012
_cell_angle_gamma   52.96864311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cr2O5
_chemical_formula_sum   'La4 Cr4 O10'
_cell_volume   243.85186905
_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  0.14629500  0.61218400  0.50184200  1.0
  La  La1  1  0.85370500  0.35554700  0.46588800  1.0
  La  La2  1  0.61034100  0.11218400  0.46588800  1.0
  La  La3  1  0.38965900  0.85554700  0.50184200  1.0
  Cr  Cr4  1  0.00000000  0.98408500  0.98408500  1.0
  Cr  Cr5  1  0.50000000  0.48408500  0.98408500  1.0
  Cr  Cr6  1  0.20812500  0.23767300  0.94579800  1.0
  Cr  Cr7  1  0.79187500  0.73767300  0.02954900  1.0
  O  O8  1  0.72029800  0.20593700  0.98295600  1.0
  O  O9  1  0.27970200  0.26265800  0.48564000  1.0
  O  O10  1  0.72298200  0.70593700  0.48564000  1.0
  O  O11  1  0.27701800  0.76265800  0.98295600  1.0
  O  O12  1  0.03115700  0.10299600  0.88692400  1.0
  O  O13  1  0.96884300  0.85576800  0.07184000  1.0
  O  O14  1  0.71607200  0.60299600  0.07184000  1.0
  O  O15  1  0.28392800  0.35576800  0.88692400  1.0
  O  O16  1  0.49067100  0.97488100  0.96555100  1.0
  O  O17  1  0.50932900  0.47488100  0.48421000  1.0
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