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Cu3N4Cl4O

High-Entropy Materials HEA

MP-ID: mp-1101883 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu3N4Cl4O
MP-ID
mp-1101883
Elements
4
Sites
12
Density
2.9604
g/cm³
Volume
226.88
ų
Cell a
7.1524
Å
Cell b
7.1524
Å
Cell c
7.1524
Å
α Angle
97.22
°
β Angle
97.22
°
γ Angle
138.46
°
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
13.24 6.6876 24.5 (0,0,1)
18.77 4.7289 100.0 (1,-1,1)
19.86 4.4704 4.9 (1,0,0)
26.66 3.3438 10.1 (0,0,2)
27.46 3.2486 47.9 (1,0,1)
29.87 2.9908 2.6 (1,-1,2)
33.47 2.6776 14.7 (2,-1,1)
35.39 2.5364 3.9 (1,1,-1)
37.94 2.3716 24.8 (1,1,0)
38.06 2.3644 21.3 (2,-2,2)
38.64 2.3300 4.0 (1,0,2)
40.35 2.2352 1.3 (2,0,0)
40.46 2.2292 2.8 (0,0,3)
42.76 2.1148 16.8 (1,-1,3)
44.85 2.0208 9.6 (1,1,1)
46.97 1.9344 35.3 (2,0,1)
49.12 1.8548 6.6 (2,-2,3)
54.83 1.6744 27.7 (1,1,2)
54.92 1.6719 8.4 (0,0,4)
55.36 1.6596 12.1 (2,-1,3)
56.67 1.6243 2.6 (2,0,2)
58.56 1.5763 9.5 (3,-3,3)
58.81 1.5701 4.9 (2,1,0)
61.98 1.4972 4.3 (3,-1,2)
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Energy Properties

Formation Energy/atom
1.50910
eV/atom
Energy/atom
-3.32364
eV/atom
Energy above Hull
2.1246
eV/atom
Uncorrected Energy
-3.2664
eV/atom
Volume/atom
18.91
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
8.3580
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.036840
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2861
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6923
J/mol·K
Ω Parameter
0.3288
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.825%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5461
smaller = more stable mixing
VEC
6.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.732
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9277
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101883
Reference Citation

The crystal structure and related material properties of Cu3N4Cl4O were obtained from the Materials Project database (MP-ID: mp-1101883, 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_Cu3N4Cl4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15244453
_cell_length_b   7.15244453
_cell_length_c   7.15244453
_cell_angle_alpha   97.22435582
_cell_angle_beta   97.22435582
_cell_angle_gamma   138.45975277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3N4Cl4O
_chemical_formula_sum   'Cu3 N4 Cl4 O1'
_cell_volume   226.87635161
_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  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.14148100  0.14148100  0.28296200  1.0
  N  N4  1  0.85851900  0.85851900  0.71703800  1.0
  N  N5  1  0.85851900  0.14148100  0.00000000  1.0
  N  N6  1  0.14148100  0.85851900  0.00000000  1.0
  Cl  Cl7  1  0.50000000  0.19655400  0.69655400  1.0
  Cl  Cl8  1  0.50000000  0.80344600  0.30344600  1.0
  Cl  Cl9  1  0.80344600  0.50000000  0.30344600  1.0
  Cl  Cl10  1  0.19655400  0.50000000  0.69655400  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
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