LaNb2CuClO7
High-Entropy Materials HEAMP-ID: mp-669354 · Space group: P4/mmm (#123)
Basic Information
Formula
LaNb2CuClO7
MP-ID
mp-669354
Elements
5
Sites
12
Density
4.8826
g/cm³
Volume
182.19
ų
Cell a
3.9222
Å
Cell b
3.9222
Å
Cell c
11.8431
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.46 | 11.8431 | 100.0 | (0,0,1) |
| 14.96 | 5.9216 | 6.9 | (0,0,2) |
| 22.52 | 3.9477 | 12.2 | (0,0,3) |
| 22.67 | 3.9222 | 19.5 | (1,0,0) |
| 23.90 | 3.7234 | 17.8 | (1,0,1) |
| 27.27 | 3.2700 | 72.1 | (1,0,2) |
| 30.18 | 2.9608 | 10.5 | (0,0,4) |
| 32.17 | 2.7824 | 64.6 | (1,0,3) |
| 32.28 | 2.7734 | 67.3 | (1,1,0) |
| 33.18 | 2.7004 | 2.4 | (1,1,1) |
| 35.75 | 2.5116 | 9.4 | (1,1,2) |
| 37.99 | 2.3686 | 7.3 | (0,0,5) |
| 38.08 | 2.3631 | 3.3 | (1,0,4) |
| 44.78 | 2.0241 | 28.6 | (1,1,4) |
| 45.98 | 1.9739 | 13.9 | (0,0,6) |
| 46.30 | 1.9611 | 40.3 | (2,0,0) |
| 46.96 | 1.9348 | 4.8 | (2,0,1) |
| 48.93 | 1.8617 | 1.4 | (2,0,2) |
| 50.68 | 1.8012 | 10.5 | (1,1,5) |
| 52.07 | 1.7563 | 4.1 | (2,0,3) |
| 52.14 | 1.7541 | 3.4 | (2,1,0) |
| 52.76 | 1.7352 | 4.4 | (2,1,1) |
| 54.57 | 1.6818 | 20.1 | (2,1,2) |
| 56.27 | 1.6350 | 7.5 | (2,0,4) |
Energy Properties
Formation Energy/atom
-2.74032
eV/atom
Energy/atom
-8.21716
eV/atom
Energy above Hull
0.1169
eV/atom
Uncorrected Energy
-7.8164
eV/atom
Volume/atom
15.18
ų
c/a Ratio
3.0195
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9452
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005190
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
37.9650
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.150%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8932
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.194
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-669354
Reference Citation
The crystal structure and related material properties of LaNb2CuClO7 were obtained from the Materials Project database (MP-ID: mp-669354, 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
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Raw CIF Data
# generated using pymatgen
data_LaNb2CuClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92223400
_cell_length_b 3.92223400
_cell_length_c 11.84313800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNb2CuClO7
_chemical_formula_sum 'La1 Nb2 Cu1 Cl1 O7'
_cell_volume 182.19388222
_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
Nb Nb1 1 0.50000000 0.50000000 0.80667600 1.0
Nb Nb2 1 0.50000000 0.50000000 0.19332400 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 0.00000000 0.50000000 0.15600400 1.0
O O6 1 0.50000000 0.50000000 0.65440000 1.0
O O7 1 0.00000000 0.50000000 0.84399600 1.0
O O8 1 0.50000000 0.50000000 0.34560000 1.0
O O9 1 0.50000000 0.00000000 0.15600400 1.0
O O10 1 0.50000000 0.00000000 0.84399600 1.0
O O11 1 0.50000000 0.50000000 0.00000000 1.0
