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Cu(N3Cl)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079782 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu(N3Cl)2
MP-ID
mp-1079782
Elements
3
Sites
9
Density
3.0309
g/cm³
Volume
119.70
ų
Cell a
5.3990
Å
Cell b
5.3990
Å
Cell c
5.3990
Å
α Angle
102.19
°
β Angle
113.23
°
γ Angle
113.23
°
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
19.87 4.4690 100.0 (1,0,-1)
21.15 4.2013 5.2 (0,1,-1)
26.28 3.3909 1.8 (1,-1,-1)
30.08 2.9708 46.2 (1,1,-1)
33.98 2.6387 67.2 (2,-1,-1)
36.31 2.4740 24.7 (1,1,-2)
40.36 2.2345 15.4 (2,0,-2)
42.80 2.1128 21.7 (2,-1,-2)
43.06 2.1007 53.2 (0,2,-2)
47.85 1.9011 3.1 (2,1,-2)
53.20 1.7218 14.8 (3,-1,-2)
54.09 1.6954 11.6 (2,-2,-2)
55.95 1.6435 27.2 (2,1,-3)
57.56 1.6013 14.0 (1,2,-3)
62.33 1.4897 2.9 (3,0,-3)
62.53 1.4854 13.6 (2,2,-2)
63.14 1.4725 8.7 (3,-1,-3)
66.31 1.4096 6.1 (2,2,-3)
70.75 1.3316 10.0 (4,-1,-2)
70.94 1.3286 7.9 (1,3,-3)
71.32 1.3223 1.6 (3,-2,-3)
71.51 1.3193 16.7 (4,-2,-2)
73.11 1.2944 7.4 (1,2,-4)
77.10 1.2370 1.7 (2,2,-4)
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Energy Properties

Formation Energy/atom
2.98002
eV/atom
Energy/atom
-3.44509
eV/atom
Energy above Hull
3.2856
eV/atom
Uncorrected Energy
-3.3086
eV/atom
Volume/atom
13.30
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.8019
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.073530
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.1336
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.694%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3709
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.206
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.379
Family
Interstitial Alloy
Matrix Element
N · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079782
Reference Citation

The crystal structure and related material properties of Cu(N3Cl)2 were obtained from the Materials Project database (MP-ID: mp-1079782, 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_Cu(N3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39897657
_cell_length_b   5.39897657
_cell_length_c   5.39897657
_cell_angle_alpha   102.18564944
_cell_angle_beta   113.23230047
_cell_angle_gamma   113.23230047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(N3Cl)2
_chemical_formula_sum   'Cu1 N6 Cl2'
_cell_volume   119.70399494
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.00000000  0.22373000  0.77627000  1.0
  N  N2  1  0.55253900  0.77626900  0.77626900  1.0
  N  N3  1  0.44746100  0.22373100  0.22373100  1.0
  N  N4  1  0.00000000  0.77627000  0.22373000  1.0
  N  N5  1  0.00000000  0.28488900  0.28488900  1.0
  N  N6  1  0.00000000  0.71511100  0.71511100  1.0
  Cl  Cl7  1  0.50000000  0.25000000  0.75000000  1.0
  Cl  Cl8  1  0.50000000  0.75000000  0.25000000  1.0
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