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La5Cu4P4(ClO2)2

High-Entropy Materials HEA

MP-ID: mp-1105348 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Cu4P4(ClO2)2
MP-ID
mp-1105348
Elements
5
Sites
19
Density
5.8925
g/cm³
Volume
340.28
ų
Cell a
4.0765
Å
Cell b
4.0765
Å
Cell c
20.6787
Å
α Angle
95.66
°
β Angle
95.66
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
4.32 20.4768 23.4 (0,0,1)
8.64 10.2384 2.0 (0,0,2)
12.97 6.8256 11.4 (0,0,3)
17.32 5.1192 4.7 (0,0,4)
22.77 3.9061 3.6 (1,0,1)
24.39 3.6495 56.1 (1,0,2)
26.11 3.4128 1.3 (0,0,6)
26.65 3.3447 27.0 (1,0,3)
30.56 2.9253 10.0 (0,0,7)
31.02 2.8825 29.6 (1,-1,0)
31.34 2.8544 13.2 (1,1,0)
32.57 2.7491 100.0 (1,0,5)
33.75 2.6555 29.3 (1,1,2)
35.06 2.5596 12.7 (0,0,8)
35.75 2.5117 30.2 (1,1,3)
36.03 2.4927 2.4 (1,0,6)
38.18 2.3572 31.1 (1,1,4)
39.73 2.2685 3.2 (1,0,7)
40.98 2.2022 5.8 (1,1,5)
44.45 2.0383 56.1 (2,0,-1)
46.50 1.9530 1.9 (2,0,2)
47.51 1.9139 1.0 (1,1,7)
47.73 1.9055 8.9 (1,0,9)
48.05 1.8937 1.2 (2,0,3)
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Energy Properties

Formation Energy/atom
-2.12719
eV/atom
Energy/atom
-6.66548
eV/atom
Energy above Hull
0.0105
eV/atom
Uncorrected Energy
-6.5209
eV/atom
Volume/atom
17.91
ų
c/a Ratio
5.0726

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.263
Element Family
Lanthanide
Solute Fraction
0.737
Interstitial Fraction
0.211

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5724
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
13.0728
J/mol·K
Ω Parameter
0.3545
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.445%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8707
smaller = more stable mixing
VEC
5.526
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.678
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9770
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105348
Reference Citation

The crystal structure and related material properties of La5Cu4P4(ClO2)2 were obtained from the Materials Project database (MP-ID: mp-1105348, 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_La5Cu4P4(ClO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07651700
_cell_length_b   4.07651700
_cell_length_c   20.67873226
_cell_angle_alpha   95.65670638
_cell_angle_beta   95.65670638
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Cu4P4(ClO2)2
_chemical_formula_sum   'La5 Cu4 P4 Cl2 O4'
_cell_volume   340.28393978
_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  0.63437800  0.63437800  0.26875600  1.0
  La  La1  1  0.36562200  0.36562200  0.73124400  1.0
  La  La2  1  0.19431800  0.19431800  0.38863600  1.0
  La  La3  1  0.80568200  0.80568200  0.61136400  1.0
  La  La4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.06209800  0.56209800  0.12419600  1.0
  Cu  Cu6  1  0.56209800  0.06209800  0.12419600  1.0
  Cu  Cu7  1  0.93790200  0.43790200  0.87580400  1.0
  Cu  Cu8  1  0.43790200  0.93790200  0.87580400  1.0
  P  P9  1  0.52744100  0.52744100  0.05488200  1.0
  P  P10  1  0.47255900  0.47255900  0.94511800  1.0
  P  P11  1  0.09064100  0.09064100  0.18128100  1.0
  P  P12  1  0.90935900  0.90935900  0.81871900  1.0
  Cl  Cl13  1  0.72786100  0.72786100  0.45572300  1.0
  Cl  Cl14  1  0.27213900  0.27213900  0.54427700  1.0
  O  O15  1  0.66421500  0.16421500  0.32843100  1.0
  O  O16  1  0.16421500  0.66421500  0.32843100  1.0
  O  O17  1  0.33578500  0.83578500  0.67156900  1.0
  O  O18  1  0.83578500  0.33578500  0.67156900  1.0
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