La2Cu2O5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-654033 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La2Cu2O5

MP-ID

mp-654033

Elements

Sites

Density

6.8381

g/cm³

Volume

706.50

Å³

Cell a

3.7678

Cell b

7.2159

Cell c

27.0020

α Angle

87.24

β Angle

85.96

γ Angle

74.85

Space Group

Point Group

Crystal System

Triclinic

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
6.57	13.4610	7.5	(0,0,2)
13.04	6.7910	3.8	(0,1,1)
13.15	6.7305	5.2	(0,0,4)
19.79	4.4870	7.6	(0,0,6)
20.54	4.3243	1.6	(0,1,5)
24.54	3.6269	4.9	(1,1,0)
24.55	3.6267	4.7	(1,0,1)
24.94	3.5709	13.4	(1,1,2)
24.95	3.5694	12.8	(1,0,-1)
26.12	3.4113	9.7	(0,1,7)
26.25	3.3955	25.7	(0,2,2)
26.49	3.3652	9.0	(0,0,8)
26.65	3.3450	3.5	(0,2,-2)
26.83	3.3232	22.3	(0,1,-7)
27.02	3.2994	1.1	(1,1,4)
27.04	3.2972	1.5	(1,0,-3)
27.20	3.2785	1.5	(1,0,4)
27.21	3.2771	1.5	(1,1,-3)
28.50	3.1315	14.7	(0,2,4)
29.25	3.0536	51.8	(0,2,-4)
30.57	2.9245	25.0	(1,2,1)
30.58	2.9234	25.6	(1,-1,0)
30.64	2.9182	3.3	(1,2,0)
30.64	2.9175	3.5	(1,-1,1)

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Energy Properties

Formation Energy/atom

-2.50537

eV/atom

Energy/atom

-7.26206

eV/atom

Energy above Hull

0.0703

eV/atom

Uncorrected Energy

-6.8804

eV/atom

Volume/atom

13.08

Å³

c/a Ratio

7.1665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4629

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

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

1.1371

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0002

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaablfnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-654033

Reference Citation

The crystal structure and related material properties of La2Cu2O5 were obtained from the Materials Project database (MP-ID: mp-654033, 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…

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Raw CIF Data

# generated using pymatgen
data_La2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76783150
_cell_length_b   7.21586167
_cell_length_c   27.00196920
_cell_angle_alpha   87.23848659
_cell_angle_beta   85.95679036
_cell_angle_gamma   74.84619586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu2O5
_chemical_formula_sum   'La12 Cu12 O30'
_cell_volume   706.50496678
_cell_formula_units_Z   6
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  0.36894106  0.49195189  0.23115115  1.0
  La  La1  1  0.12922800  0.84750530  0.40275495  1.0
  La  La2  1  0.62807519  0.50902039  0.76840748  1.0
  La  La3  1  0.08593819  0.00608481  0.26860639  1.0
  La  La4  1  0.63670087  0.67442274  0.63500133  1.0
  La  La5  1  0.91092076  0.99262860  0.73212481  1.0
  La  La6  1  0.86121270  0.15465805  0.59743944  1.0
  La  La7  1  0.38400888  0.65127268  0.09709651  1.0
  La  La8  1  0.06435116  0.17208920  0.13432625  1.0
  La  La9  1  0.37125864  0.32618283  0.36523530  1.0
  La  La10  1  0.94094359  0.82678896  0.86586254  1.0
  La  La11  1  0.62250007  0.34759612  0.90226620  1.0
  Cu  Cu12  1  0.74053131  0.66537174  0.31940105  1.0
  Cu  Cu13  1  0.74394932  0.98081902  0.03992708  1.0
  Cu  Cu14  1  0.56401456  0.16159502  0.47112969  1.0
  Cu  Cu15  1  0.80289053  0.65719366  0.97115533  1.0
  Cu  Cu16  1  0.43119304  0.84097091  0.52912181  1.0
  Cu  Cu17  1  0.26948557  0.16780585  0.81976219  1.0
  Cu  Cu18  1  0.72317378  0.83440377  0.18077495  1.0
  Cu  Cu19  1  0.77217826  0.51635000  0.46037382  1.0
  Cu  Cu20  1  0.26058338  0.33073560  0.68119389  1.0
  Cu  Cu21  1  0.22838229  0.48619348  0.54021098  1.0
  Cu  Cu22  1  0.25242729  0.01368077  0.96036887  1.0
  Cu  Cu23  1  0.20475306  0.33616109  0.02845247  1.0
  O  O24  1  0.50534892  0.68027095  0.91288370  1.0
  O  O25  1  0.26260535  0.08649378  0.89000824  1.0
  O  O26  1  0.60170333  0.88209871  0.46135998  1.0
  O  O27  1  0.73266728  0.74544913  0.24977269  1.0
  O  O28  1  0.73020380  0.91185323  0.11057312  1.0
  O  O29  1  0.22238678  0.83467386  0.18109851  1.0
  O  O30  1  0.26615951  0.24945828  0.75031969  1.0
  O  O31  1  0.24308860  0.41178445  0.61122187  1.0
  O  O32  1  0.88369921  0.49354094  0.16189011  1.0
  O  O33  1  0.77026718  0.16592517  0.81980126  1.0
  O  O34  1  0.30390752  0.44674841  0.46423213  1.0
  O  O35  1  0.38832869  0.12093226  0.53894691  1.0
  O  O36  1  0.21213793  0.04638689  0.03574706  1.0
  O  O37  1  0.54420832  0.00464852  0.33745323  1.0
  O  O38  1  0.05841613  0.37845363  0.96069701  1.0
  O  O39  1  0.95042675  0.61770312  0.03866962  1.0
  O  O40  1  0.76033539  0.58790940  0.38975684  1.0
  O  O41  1  0.45322500  0.83518157  0.79136872  1.0
  O  O42  1  0.09725001  0.81969298  0.58742032  1.0
  O  O43  1  0.10948896  0.50662448  0.83740614  1.0
  O  O44  1  0.90405807  0.18046510  0.41268061  1.0
  O  O45  1  0.45806894  0.99394053  0.66322473  1.0
  O  O46  1  0.90990546  0.33144272  0.29111594  1.0
  O  O47  1  0.78711034  0.94262416  0.96458757  1.0
  O  O48  1  0.70009201  0.54957921  0.53562395  1.0
  O  O49  1  0.49878037  0.31728847  0.08689620  1.0
  O  O50  1  0.08520895  0.66662651  0.70921173  1.0
  O  O51  1  0.75691547  0.33772847  0.68172568  1.0
  O  O52  1  0.24156555  0.66348537  0.31896223  1.0
  O  O53  1  0.53339368  0.16497922  0.20846374  1.0

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