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ThCuN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1147759 · Space group: P4/mmm (#123)

Basic Information

Formula
ThCuN2
MP-ID
mp-1147759
Elements
3
Sites
4
Density
10.1801
g/cm³
Volume
52.78
ų
Cell a
3.9718
Å
Cell b
3.9718
Å
Cell c
3.3460
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 21)
2θd (Å)Ihkl
22.38 3.9718 41.5 (1,0,0)
26.64 3.3460 8.8 (0,0,1)
31.86 2.8085 52.5 (1,1,0)
35.07 2.5590 100.0 (1,0,1)
42.00 2.1512 23.1 (1,1,1)
45.68 1.9859 28.1 (2,0,0)
51.45 1.7762 9.9 (2,1,0)
53.67 1.7078 6.5 (2,0,1)
54.88 1.6730 8.1 (0,0,2)
58.86 1.5689 45.2 (2,1,1)
60.00 1.5418 6.4 (1,0,2)
64.87 1.4373 14.6 (1,1,2)
66.60 1.4042 8.9 (2,2,0)
71.22 1.3239 2.0 (3,0,0)
73.08 1.2948 2.9 (2,2,1)
74.10 1.2795 12.9 (2,0,2)
75.73 1.2560 9.5 (3,1,0)
77.54 1.2311 10.1 (3,0,1)
78.55 1.2179 6.3 (2,1,2)
81.93 1.1759 7.0 (3,1,1)
88.83 1.1016 2.5 (3,2,0)
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Energy Properties

Formation Energy/atom
-0.88643
eV/atom
Energy/atom
-7.93384
eV/atom
Energy above Hull
0.1719
eV/atom
Uncorrected Energy
-7.7533
eV/atom
Volume/atom
13.20
ų
c/a Ratio
0.8424

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.3776
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.051%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7506
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.598
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.354
Family
Interstitial Alloy
Matrix Element
N · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1147759
Reference Citation

The crystal structure and related material properties of ThCuN2 were obtained from the Materials Project database (MP-ID: mp-1147759, 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_ThCuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97179200
_cell_length_b   3.97179200
_cell_length_c   3.34602900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCuN2
_chemical_formula_sum   'Th1 Cu1 N2'
_cell_volume   52.78404812
_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
  Th  Th0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.00000000  0.50000000  0.00000000  1.0
  N  N3  1  0.50000000  0.00000000  0.00000000  1.0
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