La(CuO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9416 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

La(CuO2)2

MP-ID

mp-9416

Elements

Sites

Density

6.5271

g/cm³

Volume

167.91

Å³

Cell a

5.8304

Cell b

5.9091

Cell c

6.3776

α Angle

117.04

β Angle

116.62

γ Angle

91.15

Space Group

I4_1/a

Point Group

4/m

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
17.55	5.0542	6.6	(0,1,-1)
17.56	5.0509	6.7	(0,1,0)
17.73	5.0038	5.6	(1,0,-1)
17.73	5.0024	5.6	(1,0,0)
28.07	3.1786	71.3	(1,-1,1)
28.08	3.1777	71.3	(1,-1,-1)
28.40	3.1427	70.8	(1,1,-2)
28.42	3.1404	70.6	(1,1,0)
30.26	2.9540	30.4	(0,2,-1)
30.67	2.9146	32.9	(2,0,-1)
31.41	2.8482	66.0	(0,1,-2)
31.43	2.8465	65.9	(0,1,1)
31.51	2.8388	64.2	(1,0,-2)
31.52	2.8380	64.2	(1,0,1)
35.01	2.5633	100.0	(1,-2,1)
35.01	2.5627	99.9	(1,-2,0)
35.29	2.5436	46.0	(2,-1,0)
35.29	2.5435	46.1	(2,-1,-1)
35.52	2.5271	36.8	(0,2,-2)
35.55	2.5255	36.8	(0,2,0)
35.55	2.5253	45.8	(1,2,-2)
35.56	2.5243	45.7	(1,2,-1)
35.82	2.5066	94.3	(2,1,-2)
35.84	2.5058	94.3	(2,1,-1)

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Energy Properties

Formation Energy/atom

-2.04448

eV/atom

Energy/atom

-6.74823

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6466

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.0939

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9959

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.011890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

1.3046

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.895%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9275

smaller = more stable mixing

VEC

5.857

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

Related Tasks

Related computation task IDs (5)

aaadnaag aaadrmkn aaaelmhl aaaeriur aaafcfpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9416

Reference Citation

The crystal structure and related material properties of La(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-9416, 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_La(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83040899
_cell_length_b   5.90909889
_cell_length_c   6.37763859
_cell_angle_alpha   117.04494366
_cell_angle_beta   116.62010949
_cell_angle_gamma   91.14527971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(CuO2)2
_chemical_formula_sum   'La2 Cu4 O8'
_cell_volume   167.90591229
_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  0.87463933  0.12459544  0.74927393  1.0
  La  La1  1  0.12536067  0.87540456  0.25072607  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.70195841  0.52734290  0.85149375  1.0
  O  O7  1  0.14945720  0.82421164  0.85150422  1.0
  O  O8  1  0.29804159  0.47265710  0.14850625  1.0
  O  O9  1  0.85054280  0.17578836  0.14849578  1.0
  O  O10  1  0.53652171  0.14721838  0.34494333  1.0
  O  O11  1  0.80859973  0.69770211  0.34498759  1.0
  O  O12  1  0.19140027  0.30229789  0.65501241  1.0
  O  O13  1  0.46347829  0.85278162  0.65505667  1.0

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