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La8Cu3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-888651 · Space group: P-1 (#2)

Basic Information

Formula
La8Cu3O16
MP-ID
mp-888651
Elements
3
Sites
27
Density
6.9156
g/cm³
Volume
374.07
ų
Cell a
7.1073
Å
Cell b
7.5405
Å
Cell c
8.4214
Å
α Angle
116.53
°
β Angle
96.77
°
γ Angle
105.51
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.25 6.6844 5.7 (0,1,-1)
13.45 6.5839 2.9 (1,0,0)
14.07 6.2937 4.8 (0,1,0)
15.50 5.7182 1.0 (1,0,-1)
20.58 4.3164 1.3 (1,0,1)
24.55 3.6265 100.0 (1,-2,1)
24.57 3.6227 19.5 (0,2,-1)
24.58 3.6223 19.2 (1,0,-2)
24.58 3.6218 20.3 (0,0,2)
26.20 3.4019 1.2 (1,-1,2)
26.48 3.3663 1.6 (2,0,-1)
26.64 3.3467 1.6 (1,-2,0)
26.67 3.3422 1.5 (0,2,-2)
27.09 3.2920 38.7 (2,0,0)
28.31 3.1521 1.3 (2,-1,-1)
28.35 3.1479 1.4 (1,-2,2)
31.24 2.8628 30.3 (2,-2,1)
31.29 2.8591 55.6 (2,0,-2)
31.29 2.8584 56.5 (1,0,2)
31.31 2.8573 9.7 (1,2,-1)
31.47 2.8430 1.1 (2,-2,0)
31.54 2.8367 5.0 (1,2,-2)
33.61 2.6665 1.6 (1,-2,-1)
33.65 2.6634 1.6 (0,2,-3)
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Energy Properties

Formation Energy/atom
-2.23879
eV/atom
Energy/atom
-7.08891
eV/atom
Energy above Hull
0.8934
eV/atom
Uncorrected Energy
-6.6818
eV/atom
Volume/atom
13.85
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.8604
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.007650
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.593
Element Family
Metalloid-Nonmetal
Solute Fraction
0.407
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9146
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6042
J/mol·K
Ω Parameter
1.4091
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.188%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0671
smaller = more stable mixing
VEC
4.481
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.897
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8325
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.383
Family
O-rich Multi-Component
Matrix Element
O · 0.593

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-888651
Reference Citation

The crystal structure and related material properties of La8Cu3O16 were obtained from the Materials Project database (MP-ID: mp-888651, 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_La8Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10727400
_cell_length_b   7.54050330
_cell_length_c   8.42140134
_cell_angle_alpha   116.52928990
_cell_angle_beta   96.77287906
_cell_angle_gamma   105.50635669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Cu3O16
_chemical_formula_sum   'La8 Cu3 O16'
_cell_volume   374.06831835
_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  0.26880800  0.08989500  0.32330900  1.0
  La  La1  1  0.72268900  0.42995300  0.67263500  1.0
  La  La2  1  0.27731100  0.57004700  0.32736500  1.0
  La  La3  1  0.27832400  0.84430900  0.81098400  1.0
  La  La4  1  0.27679600  0.35905000  0.81384000  1.0
  La  La5  1  0.73119200  0.91010500  0.67669100  1.0
  La  La6  1  0.72167600  0.15569100  0.18901600  1.0
  La  La7  1  0.72320400  0.64095000  0.18616000  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu9  1  0.99995000  0.74944700  0.99989800  1.0
  Cu  Cu10  1  0.00005000  0.25055300  0.00010200  1.0
  O  O11  1  0.99335400  0.87658700  0.24810200  1.0
  O  O12  1  0.63122200  0.54438700  0.41080300  1.0
  O  O13  1  0.00007600  0.38378300  0.24487100  1.0
  O  O14  1  0.00289500  0.74263500  0.50101900  1.0
  O  O15  1  0.62322200  0.05146300  0.39990600  1.0
  O  O16  1  0.63615400  0.79228400  0.90744100  1.0
  O  O17  1  0.63181700  0.30566900  0.89772000  1.0
  O  O18  1  0.37677800  0.94853700  0.60009400  1.0
  O  O19  1  0.99992400  0.61621700  0.75512900  1.0
  O  O20  1  0.99710500  0.25736500  0.49898100  1.0
  O  O21  1  0.00000000  0.00000000  0.00000000  1.0
  O  O22  1  0.00000000  0.50000000  0.00000000  1.0
  O  O23  1  0.36877800  0.45561300  0.58919700  1.0
  O  O24  1  0.36818300  0.69433100  0.10228000  1.0
  O  O25  1  0.36384600  0.20771600  0.09255900  1.0
  O  O26  1  0.00664600  0.12341300  0.75189800  1.0
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