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ZnC2(Br2N3)2

High-Entropy Materials HEA

MP-ID: mp-1178711 · Space group: P-1 (#2)

Basic Information

Formula
ZnC2(Br2N3)2
MP-ID
mp-1178711
Elements
4
Sites
26
Density
2.2904
g/cm³
Volume
714.97
ų
Cell a
5.8145
Å
Cell b
8.6139
Å
Cell c
14.5425
Å
α Angle
89.27
°
β Angle
86.13
°
γ Angle
79.69
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.09 14.5093 21.1 (0,0,1)
10.44 8.4749 99.8 (0,1,0)
12.09 7.3201 9.8 (0,1,1)
12.20 7.2547 100.0 (0,0,2)
15.52 5.7080 2.3 (1,0,0)
16.08 5.5130 24.5 (0,1,2)
16.09 5.5094 27.4 (0,1,-2)
16.31 5.4359 10.1 (1,0,1)
17.07 5.1957 40.9 (1,0,-1)
17.11 5.1824 30.9 (1,1,0)
18.53 4.7893 12.7 (1,1,-1)
20.25 4.3854 6.9 (1,-1,0)
20.45 4.3433 14.8 (1,1,2)
20.86 4.2579 19.9 (1,-1,1)
20.96 4.2374 37.7 (0,2,0)
21.14 4.2018 39.8 (0,1,3)
21.16 4.1993 46.7 (0,1,-3)
21.46 4.1403 4.1 (1,-1,-1)
21.85 4.0682 2.0 (0,2,1)
21.85 4.0668 20.9 (0,2,-1)
23.16 3.8400 6.9 (1,-1,2)
23.81 3.7366 15.8 (1,2,0)
24.24 3.6717 22.4 (1,-1,-2)
24.33 3.6579 8.4 (0,2,-2)
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Energy Properties

Formation Energy/atom
0.52543
eV/atom
Energy/atom
-5.34374
eV/atom
Energy above Hull
0.8595
eV/atom
Uncorrected Energy
-5.1771
eV/atom
Volume/atom
27.50
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9265
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.002690
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.462
Element Family
Metalloid-Nonmetal
Solute Fraction
0.538
Interstitial Fraction
0.615

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2048
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0167
J/mol·K
Ω Parameter
0.6495
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.436%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3804
smaller = more stable mixing
VEC
5.385
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.603
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8691
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1178711
Reference Citation

The crystal structure and related material properties of ZnC2(Br2N3)2 were obtained from the Materials Project database (MP-ID: mp-1178711, 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_ZnC2(Br2N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81446000
_cell_length_b   8.61392895
_cell_length_c   14.54247751
_cell_angle_alpha   89.26996260
_cell_angle_beta   86.12942705
_cell_angle_gamma   79.69000500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnC2(Br2N3)2
_chemical_formula_sum   'Zn2 C4 Br8 N12'
_cell_volume   714.97002390
_cell_formula_units_Z   2
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
  Zn  Zn0  1  0.31317600  0.07571900  0.28107800  1.0
  Zn  Zn1  1  0.68682400  0.92428100  0.71892200  1.0
  C  C2  1  0.72769100  0.35054500  0.38787500  1.0
  C  C3  1  0.27230900  0.64945500  0.61212500  1.0
  C  C4  1  0.80960700  0.25591400  0.04937100  1.0
  C  C5  1  0.19039300  0.74408600  0.95062900  1.0
  Br  Br6  1  0.24555600  0.26936000  0.15949600  1.0
  Br  Br7  1  0.75444400  0.73064000  0.84050400  1.0
  Br  Br8  1  0.29908700  0.18314600  0.43231700  1.0
  Br  Br9  1  0.70091300  0.81685400  0.56768300  1.0
  Br  Br10  1  0.64306300  0.85540300  0.24245200  1.0
  Br  Br11  1  0.35693700  0.14459700  0.75754800  1.0
  Br  Br12  1  0.12551100  0.84233500  0.26675900  1.0
  Br  Br13  1  0.87448900  0.15766500  0.73324100  1.0
  N  N14  1  0.74138200  0.21988800  0.42361800  1.0
  N  N15  1  0.25861800  0.78011200  0.57638200  1.0
  N  N16  1  0.60542600  0.49357100  0.34853100  1.0
  N  N17  1  0.39457400  0.50642900  0.65146900  1.0
  N  N18  1  0.82284900  0.48442800  0.35122900  1.0
  N  N19  1  0.17715100  0.51557200  0.64877100  1.0
  N  N20  1  0.81409100  0.25635200  0.13325200  1.0
  N  N21  1  0.18590900  0.74364800  0.86674800  1.0
  N  N22  1  0.69144900  0.24290200  0.96604500  1.0
  N  N23  1  0.30855100  0.75709800  0.03395500  1.0
  N  N24  1  0.90020100  0.26439400  0.95482900  1.0
  N  N25  1  0.09979900  0.73560600  0.04517100  1.0
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