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La2Cu(NF)2

High-Entropy Materials HEA

MP-ID: mp-1147760 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Cu(NF)2
MP-ID
mp-1147760
Elements
4
Sites
7
Density
6.3383
g/cm³
Volume
106.72
ų
Cell a
7.1288
Å
Cell b
7.1288
Å
Cell c
7.1288
Å
α Angle
147.06
°
β Angle
147.06
°
γ Angle
47.28
°
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
13.56 6.5305 11.4 (1,1,-1)
23.03 3.8618 48.5 (1,0,-1)
27.31 3.2653 8.7 (2,2,-2)
30.17 2.9624 100.0 (2,1,-2)
31.29 2.8585 52.5 (1,-1,0)
34.24 2.6187 8.8 (2,0,-1)
41.14 2.1940 50.0 (3,2,-3)
42.01 2.1508 44.4 (3,1,-2)
44.84 2.0213 42.0 (1,-1,1)
47.06 1.9309 1.8 (2,0,-2)
51.00 1.7908 11.6 (2,-1,-1)
52.86 1.7319 1.1 (4,2,-3)
53.30 1.7187 6.8 (3,1,-3)
54.14 1.6941 3.4 (4,3,-4)
55.00 1.6697 35.9 (3,0,-2)
56.35 1.6326 10.2 (4,4,-4)
62.47 1.4866 28.3 (4,1,-3)
65.28 1.4293 12.8 (2,-2,0)
65.88 1.4177 13.3 (5,3,-4)
68.72 1.3659 3.2 (5,4,-5)
70.22 1.3404 2.3 (2,-1,-2)
72.14 1.3093 3.1 (4,0,-2)
72.85 1.2984 2.9 (5,2,-4)
73.58 1.2873 7.3 (3,0,-3)
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Energy Properties

Formation Energy/atom
-2.12870
eV/atom
Energy/atom
-7.05398
eV/atom
Energy above Hull
0.1596
eV/atom
Uncorrected Energy
-6.9220
eV/atom
Volume/atom
15.25
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0027
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.286

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.1396
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.838%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1455
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.734
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1147760
Reference Citation

The crystal structure and related material properties of La2Cu(NF)2 were obtained from the Materials Project database (MP-ID: mp-1147760, 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_La2Cu(NF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12875676
_cell_length_b   7.12875676
_cell_length_c   7.12875676
_cell_angle_alpha   147.05683415
_cell_angle_beta   147.05683415
_cell_angle_gamma   47.27963735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu(NF)2
_chemical_formula_sum   'La2 Cu1 N2 F2'
_cell_volume   106.72465366
_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  0.37718000  0.37718000  0.00000000  1.0
  La  La1  1  0.62282000  0.62282000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.50000000  0.00000000  0.50000000  1.0
  N  N4  1  0.00000000  0.50000000  0.50000000  1.0
  F  F5  1  0.75000000  0.25000000  0.50000000  1.0
  F  F6  1  0.25000000  0.75000000  0.50000000  1.0
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