La2Cr2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076508 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

La2Cr2O5

MP-ID

mp-1076508

Elements

Sites

Density

6.0354

g/cm³

Volume

254.11

Å³

Cell a

8.8954

Cell b

8.8954

Cell c

8.8954

α Angle

143.59

β Angle

142.25

γ Angle

53.45

Space Group

Ima2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.14	7.9452	4.9	(1,1,-1)
22.24	3.9977	21.6	(0,0,1)
22.38	3.9726	11.2	(2,2,-2)
31.08	2.8775	31.1	(1,-1,1)
31.75	2.8179	100.0	(2,2,-1)
32.17	2.7821	1.3	(3,2,-2)
32.21	2.7787	31.9	(1,-1,-1)
38.64	2.3304	10.9	(3,1,-1)
39.58	2.2770	11.1	(1,3,-1)
40.87	2.2079	3.4	(3,3,-2)
45.37	1.9989	29.2	(0,0,2)
45.68	1.9863	14.0	(4,4,-4)
46.61	1.9487	1.4	(4,2,-2)
47.42	1.9171	1.5	(2,4,-2)
50.32	1.8134	3.0	(1,-1,2)
51.16	1.7856	5.6	(2,2,0)
51.37	1.7788	4.1	(4,4,-3)
51.85	1.7634	2.4	(1,-1,-2)
55.72	1.6496	24.3	(3,1,0)
56.28	1.6347	10.9	(5,3,-3)
56.99	1.6159	11.6	(3,5,-3)
57.15	1.6117	19.9	(1,3,0)
62.94	1.4767	1.7	(5,5,-4)
64.80	1.4388	3.8	(2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.87677

eV/atom

Energy/atom

-8.86765

eV/atom

Energy above Hull

0.2089

eV/atom

Uncorrected Energy

-8.0418

eV/atom

Volume/atom

14.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3548

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013200

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.404

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (2)

aaacjgnd aaadwwfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076508

Reference Citation

The crystal structure and related material properties of La2Cr2O5 were obtained from the Materials Project database (MP-ID: mp-1076508, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89535776
_cell_length_b   8.89535776
_cell_length_c   8.89535776
_cell_angle_alpha   143.59454645
_cell_angle_beta   142.25231407
_cell_angle_gamma   53.44803487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cr2O5
_chemical_formula_sum   'La4 Cr4 O10'
_cell_volume   254.11415655
_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  0.89202500  0.38536900  0.51205600  1.0
  La  La1  1  0.10797500  0.62003000  0.49334400  1.0
  La  La2  1  0.37331400  0.88536900  0.49334400  1.0
  La  La3  1  0.62668600  0.12003000  0.51205600  1.0
  Cr  Cr4  1  0.00000000  0.00882300  0.00882300  1.0
  Cr  Cr5  1  0.50000000  0.50882300  0.00882300  1.0
  Cr  Cr6  1  0.74251000  0.74575200  0.98826200  1.0
  Cr  Cr7  1  0.25749000  0.24575200  0.00324100  1.0
  O  O8  1  0.27622100  0.27720300  0.50936800  1.0
  O  O9  1  0.72377900  0.23314700  0.00098300  1.0
  O  O10  1  0.26783500  0.77720300  0.00098300  1.0
  O  O11  1  0.73216500  0.73314700  0.50936800  1.0
  O  O12  1  0.95330000  0.89811300  0.10187900  1.0
  O  O13  1  0.04670000  0.14857800  0.94481300  1.0
  O  O14  1  0.29623500  0.39811300  0.94481300  1.0
  O  O15  1  0.70376500  0.64857800  0.10187900  1.0
  O  O16  1  0.62639400  0.34698400  0.47337800  1.0
  O  O17  1  0.37360600  0.84698400  0.72059000  1.0

Get direct link