La2CuO4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1077929 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

La2CuO4

MP-ID

mp-1077929

Elements

Sites

Density

6.7216

g/cm³

Volume

100.14

Å³

Cell a

6.8974

Cell b

6.8974

Cell c

6.8974

α Angle

146.39

β Angle

146.39

γ Angle

48.27

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
23.40	3.8024	16.5	(1,0,-1)
28.36	3.1472	2.2	(2,2,-2)
30.93	2.8910	100.0	(2,1,-2)
31.73	2.8204	32.9	(1,-1,0)
42.46	2.1291	2.7	(3,2,-3)
43.07	2.1004	18.3	(3,1,-2)
43.11	2.0981	7.4	(3,3,-3)
45.48	1.9943	26.1	(1,-1,1)
51.76	1.7662	4.0	(2,-1,-1)
54.47	1.6846	2.0	(3,1,-3)
54.51	1.6834	14.6	(4,2,-3)
56.02	1.6416	36.4	(3,0,-2)
56.10	1.6395	6.8	(4,3,-4)
58.67	1.5736	1.9	(4,4,-4)
63.96	1.4555	1.5	(4,1,-3)
64.46	1.4455	8.7	(4,2,-4)
66.28	1.4102	7.9	(2,-2,0)
68.25	1.3742	1.4	(5,3,-4)
71.47	1.3200	3.5	(5,4,-5)
73.60	1.2869	1.0	(4,0,-2)
74.92	1.2675	7.5	(3,0,-3)
74.99	1.2665	5.8	(5,2,-4)
75.35	1.2613	6.0	(2,-2,1)
77.22	1.2354	3.1	(5,3,-5)

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Energy Properties

Formation Energy/atom

-3.04202

eV/atom

Energy/atom

-7.86532

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3733

eV/atom

Volume/atom

14.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

124.285

GPa

G_VRH

58.378

GPa

Young's Modulus E

151.425

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.129

Vickers Hardness Est.

5.919

GPa

Ductility

Brittle

Anisotropy

0.751

Lame λ

85.366

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.2525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0553

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7510

Homogeneous Poisson ν

0.2970

Debye Temperature

427.2

Sound Velocity

3,290.5

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (5)

aaadmlzb aaadsrqs aaaemvkv aaaeurjq aaafwxdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077929

Reference Citation

The crystal structure and related material properties of La2CuO4 were obtained from the Materials Project database (MP-ID: mp-1077929, 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

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Raw CIF Data

# generated using pymatgen
data_La2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89740759
_cell_length_b   6.89740759
_cell_length_c   6.89740759
_cell_angle_alpha   146.38660685
_cell_angle_beta   146.38660685
_cell_angle_gamma   48.27287759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuO4
_chemical_formula_sum   'La2 Cu1 O4'
_cell_volume   100.14132166
_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  0.64842392  0.64842392  0.00000000  1.0
  La  La1  1  0.35157608  0.35157608  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.50000000  1.0
  O  O4  1  0.50000000  0.00000000  0.50000000  1.0
  O  O5  1  0.75000000  0.25000000  0.50000000  1.0
  O  O6  1  0.25000000  0.75000000  0.50000000  1.0

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