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LaTa2CuClO7

High-Entropy Materials HEA

MP-ID: mp-1102721 · Space group: P4/mmm (#123)

Basic Information

Formula
LaTa2CuClO7
MP-ID
mp-1102721
Elements
5
Sites
12
Density
6.5552
g/cm³
Volume
180.31
ų
Cell a
3.9152
Å
Cell b
3.9152
Å
Cell c
11.7628
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.52 11.7628 100.0 (0,0,1)
22.68 3.9209 21.6 (0,0,3)
22.71 3.9152 42.1 (1,0,0)
23.95 3.7148 1.4 (1,0,1)
27.37 3.2591 75.0 (1,0,2)
30.40 2.9407 5.0 (0,0,4)
32.31 2.7705 72.3 (1,0,3)
32.34 2.7685 63.1 (1,1,0)
33.25 2.6948 5.0 (1,1,1)
38.26 2.3526 9.1 (0,0,5)
38.28 2.3513 1.5 (1,0,4)
39.86 2.2615 6.7 (1,1,3)
44.95 2.0165 4.9 (1,0,5)
44.97 2.0157 14.0 (1,1,4)
46.31 1.9605 10.6 (0,0,6)
46.38 1.9576 33.7 (2,0,0)
47.06 1.9310 5.1 (2,0,1)
50.94 1.7927 15.1 (1,1,5)
52.18 1.7530 2.5 (1,0,6)
52.23 1.7514 8.7 (2,0,3)
52.25 1.7509 8.7 (2,1,0)
54.70 1.6781 22.1 (2,1,2)
56.47 1.6296 3.6 (2,0,4)
57.61 1.5999 14.3 (1,1,6)
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Energy Properties

Formation Energy/atom
-2.92032
eV/atom
Energy/atom
-8.69143
eV/atom
Energy above Hull
0.1101
eV/atom
Uncorrected Energy
-8.2907
eV/atom
Volume/atom
15.03
ų
c/a Ratio
3.0044

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9936
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2343
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2617
J/mol·K
Ω Parameter
36.6706
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.150%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9159
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.226
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7669
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102721
Reference Citation

The crystal structure and related material properties of LaTa2CuClO7 were obtained from the Materials Project database (MP-ID: mp-1102721, 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_LaTa2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91520000
_cell_length_b   3.91520000
_cell_length_c   11.76277700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa2CuClO7
_chemical_formula_sum   'La1 Ta2 Cu1 Cl1 O7'
_cell_volume   180.30915068
_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  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.80930400  1.0
  Ta  Ta2  1  0.50000000  0.50000000  0.19069600  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl4  1  0.00000000  0.00000000  0.50000000  1.0
  O  O5  1  0.50000000  0.00000000  0.84569700  1.0
  O  O6  1  0.00000000  0.50000000  0.84569700  1.0
  O  O7  1  0.50000000  0.00000000  0.15430300  1.0
  O  O8  1  0.00000000  0.50000000  0.15430300  1.0
  O  O9  1  0.50000000  0.50000000  0.65627100  1.0
  O  O10  1  0.50000000  0.50000000  0.34372900  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
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