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La(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
La(CuO2)2
MP-ID
mp-9416
Elements
3
Sites
14
Density
6.5271
g/cm³
Volume
167.91
ų
Cell a
5.8304
Å
Cell b
5.9091
Å
Cell c
6.3776
Å
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
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
1.0939

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9959
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.011890
μB/ų

Elastic Properties

Elastic data not available

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
1.3046
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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.562
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

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

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_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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