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CeTh3(WN3)4

High-Entropy Materials HEA

MP-ID: mp-3291719 · Space group: Pm (#6)

Basic Information

Formula
CeTh3(WN3)4
MP-ID
mp-3291719
Elements
4
Sites
20
Density
11.5418
g/cm³
Volume
250.29
ų
Cell a
5.5758
Å
Cell b
5.6144
Å
Cell c
7.9953
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.20
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
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
11.07 7.9953 1.2 (0,0,1)
19.32 4.5947 1.0 (0,1,1)
19.41 4.5735 1.1 (1,0,1)
25.08 3.5510 3.7 (1,-1,1)
25.15 3.5408 4.0 (1,1,1)
31.79 2.8146 100.0 (1,-1,2)
31.85 2.8095 99.3 (1,1,2)
31.88 2.8072 46.6 (0,2,0)
32.11 2.7879 50.6 (2,0,0)
33.84 2.6487 5.1 (0,2,1)
39.40 2.2867 1.1 (2,0,2)
40.80 2.2116 1.1 (1,-1,3)
40.85 2.2091 1.2 (1,1,3)
45.37 1.9988 24.5 (0,0,4)
45.79 1.9817 21.0 (2,-2,0)
45.96 1.9746 20.5 (2,2,0)
47.01 1.9328 2.8 (0,2,3)
47.26 1.9235 2.3 (2,-2,1)
47.43 1.9170 2.4 (2,2,1)
52.80 1.7338 3.5 (1,-3,1)
52.92 1.7303 3.6 (1,3,1)
56.52 1.6282 19.6 (0,2,4)
56.66 1.6245 21.7 (2,0,4)
56.71 1.6231 16.3 (1,-3,2)
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Energy Properties

Formation Energy/atom
-1.31641
eV/atom
Energy/atom
-29.63054
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.6305
eV/atom
Volume/atom
12.51
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
0.1340
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000540
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
0.1977
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.166%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6985
smaller = more stable mixing
VEC
4.650
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.283
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291719
Reference Citation

The crystal structure and related material properties of CeTh3(WN3)4 were obtained from the Materials Project database (MP-ID: mp-3291719, 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_CeTh3(WN3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57583308
_cell_length_b   5.61434891
_cell_length_c   7.99531500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.20431460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTh3(WN3)4
_chemical_formula_sum   'Ce1 Th3 W4 N12'
_cell_volume   250.28912540
_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
  Ce  Ce0  1  0.50605285  0.53672027  0.25000000  1.0
  Th  Th1  1  0.99763674  0.03672383  0.25000000  1.0
  Th  Th2  1  0.50133983  0.45943019  0.75000000  1.0
  Th  Th3  1  0.99669267  0.96098656  0.75000000  1.0
  W  W4  1  0.00041284  0.49984276  0.00295875  1.0
  W  W5  1  0.49856812  0.99795633  0.49730505  1.0
  W  W6  1  0.00041284  0.49984276  0.49704125  1.0
  W  W7  1  0.49856812  0.99795633  0.00269495  1.0
  N  N8  1  0.43592103  0.98773370  0.25000000  1.0
  N  N9  1  0.06027591  0.49145751  0.25000000  1.0
  N  N10  1  0.56923522  0.01887831  0.75000000  1.0
  N  N11  1  0.92811693  0.51648573  0.75000000  1.0
  N  N12  1  0.79949091  0.79929320  0.03148117  1.0
  N  N13  1  0.70487157  0.29453418  0.46742985  1.0
  N  N14  1  0.20172745  0.20154442  0.53235260  1.0
  N  N15  1  0.29729352  0.70262156  0.96379816  1.0
  N  N16  1  0.20172745  0.20154442  0.96764740  1.0
  N  N17  1  0.29729352  0.70262156  0.53620184  1.0
  N  N18  1  0.79949091  0.79929320  0.46851883  1.0
  N  N19  1  0.70487157  0.29453418  0.03257015  1.0
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