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ZrC8(NCl3)2

High-Entropy Materials HEA

MP-ID: mp-731917 · Space group: R3m (#160)

Basic Information

Formula
ZrC8(NCl3)2
MP-ID
mp-731917
Elements
4
Sites
17
Density
2.1813
g/cm³
Volume
325.86
ų
Cell a
8.0166
Å
Cell b
8.0166
Å
Cell c
8.0166
Å
α Angle
55.46
°
β Angle
55.46
°
γ Angle
55.46
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
13.09 6.7614 73.6 (1,1,1)
14.39 6.1557 93.2 (1,0,0)
16.27 5.4489 26.5 (1,1,0)
22.29 3.9890 25.0 (2,1,1)
23.86 3.7299 13.7 (1,0,-1)
23.86 3.7299 6.9 (1,-1,0)
25.93 3.4356 14.9 (2,2,1)
26.36 3.3807 15.9 (2,2,2)
27.31 3.2659 14.2 (2,1,0)
27.31 3.2659 7.1 (2,0,1)
27.97 3.1900 14.4 (1,1,-1)
29.01 3.0779 12.3 (0,0,2)
29.01 3.0779 24.6 (2,0,0)
32.87 2.7244 100.0 (2,2,0)
33.90 2.6440 1.2 (3,2,2)
35.85 2.5049 31.3 (3,2,1)
37.08 2.4243 1.8 (2,0,-1)
37.90 2.3740 20.3 (2,1,-1)
41.88 2.1570 12.1 (3,3,1)
43.25 2.0921 28.1 (3,2,0)
44.14 2.0519 4.9 (3,0,0)
45.48 1.9945 6.7 (2,2,4)
45.48 1.9945 13.4 (4,2,2)
46.95 1.9353 2.0 (3,3,4)
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Energy Properties

Formation Energy/atom
0.85428
eV/atom
Energy/atom
-5.62592
eV/atom
Energy above Hull
1.6156
eV/atom
Uncorrected Energy
-8.2252
eV/atom
Volume/atom
19.17
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
1.6073
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004930
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.471
Element Family
Metalloid-Nonmetal
Solute Fraction
0.529
Interstitial Fraction
0.588

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1407
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4839
J/mol·K
Ω Parameter
1.0052
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.087%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4546
smaller = more stable mixing
VEC
4.471
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.797
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8229
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-731917
Reference Citation

The crystal structure and related material properties of ZrC8(NCl3)2 were obtained from the Materials Project database (MP-ID: mp-731917, 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_ZrC8(NCl3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01663118
_cell_length_b   8.01663118
_cell_length_c   8.01663188
_cell_angle_alpha   55.45573267
_cell_angle_beta   55.45573267
_cell_angle_gamma   55.45572874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrC8(NCl3)2
_chemical_formula_sum   'Zr1 C8 N2 Cl6'
_cell_volume   325.85667376
_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
  Zr  Zr0  1  0.00264586  0.00264586  0.00264586  1.0
  C  C1  1  0.06990921  0.35269150  0.35269150  1.0
  C  C2  1  0.35269150  0.35269150  0.06990921  1.0
  C  C3  1  0.35269150  0.06990921  0.35269150  1.0
  C  C4  1  0.30068762  0.30068762  0.30068762  1.0
  C  C5  1  0.90120703  0.66000598  0.66000598  1.0
  C  C6  1  0.66000598  0.66000598  0.90120703  1.0
  C  C7  1  0.66000598  0.90120703  0.66000598  1.0
  C  C8  1  0.68794946  0.68794946  0.68794946  1.0
  N  N9  1  0.21428875  0.21428875  0.21428875  1.0
  N  N10  1  0.79211107  0.79211107  0.79211107  1.0
  Cl  Cl11  1  0.76190369  0.22811971  0.22811971  1.0
  Cl  Cl12  1  0.77504168  0.77504168  0.23519856  1.0
  Cl  Cl13  1  0.77504168  0.23519856  0.77504168  1.0
  Cl  Cl14  1  0.23519856  0.77504168  0.77504168  1.0
  Cl  Cl15  1  0.22811971  0.22811971  0.76190369  1.0
  Cl  Cl16  1  0.22811971  0.76190369  0.22811971  1.0
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