Navigation

HEAS Data Platform · Materials Science Database

Ce3(TaN3)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867221 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3(TaN3)2
MP-ID
mp-867221
Elements
3
Sites
11
Density
8.9533
g/cm³
Volume
160.67
ų
Cell a
10.3048
Å
Cell b
10.3048
Å
Cell c
10.3048
Å
α Angle
157.46
°
β Angle
157.46
°
γ Angle
32.09
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
8.93 9.9034 4.8 (1,1,-1)
17.91 4.9517 8.2 (2,2,-2)
31.41 2.8481 57.2 (0,0,1)
31.68 2.8243 100.0 (3,2,-2)
36.39 2.4689 3.1 (2,2,-1)
38.90 2.3153 5.9 (4,3,-3)
41.89 2.1564 1.7 (3,3,-2)
45.01 2.0139 27.4 (1,-1,1)
45.81 1.9807 8.2 (5,5,-5)
47.05 1.9313 7.1 (5,4,-4)
48.82 1.8655 2.4 (3,1,-1)
55.69 1.6506 1.5 (6,6,-6)
56.09 1.6397 40.6 (3,2,-1)
56.60 1.6261 15.3 (5,5,-4)
60.97 1.5195 3.1 (4,3,-2)
65.34 1.4281 2.3 (6,6,-5)
65.55 1.4241 8.7 (0,0,2)
66.17 1.4122 10.7 (6,4,-4)
67.15 1.3939 4.9 (5,4,-3)
74.30 1.2766 2.5 (7,5,-5)
74.49 1.2737 9.9 (1,-1,2)
74.64 1.2716 8.8 (4,1,-1)
74.95 1.2671 3.0 (7,7,-6)
75.82 1.2548 3.5 (8,7,-7)
Get direct link

Energy Properties

Formation Energy/atom
-1.65100
eV/atom
Energy/atom
-23.87628
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8763
eV/atom
Volume/atom
14.61
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
1.2555
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.007810
μB/ų

Elastic Properties

KVRH
171.176
GPa
GVRH
85.541
GPa
Young's Modulus E
219.980
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.001
Vickers Hardness Est.
8.991
GPa
Ductility
Brittle
Anisotropy
0.175
Lame λ
114.149
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.545

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
0.0665
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.335%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8892
smaller = more stable mixing
VEC
4.455
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-114.892
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.540
Family
Interstitial Alloy
Matrix Element
N · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1750
Homogeneous Poisson ν
0.2860
Debye Temperature
419.6
K
Sound Velocity
3,446.4
m/s
Homogeneity
0.2860

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867221
Reference Citation

The crystal structure and related material properties of Ce3(TaN3)2 were obtained from the Materials Project database (MP-ID: mp-867221, 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_Ce3(TaN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.30483974
_cell_length_b   10.30483974
_cell_length_c   10.30483974
_cell_angle_alpha   157.45984535
_cell_angle_beta   157.45984535
_cell_angle_gamma   32.08918425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3(TaN3)2
_chemical_formula_sum   'Ce3 Ta2 N6'
_cell_volume   160.66767124
_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  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.18260163  0.18260163  0.00000000  1.0
  Ce  Ce2  1  0.81739837  0.81739837  -0.00000000  1.0
  Ta  Ta3  1  0.59964732  0.59964732  -0.00000000  1.0
  Ta  Ta4  1  0.40035268  0.40035268  0.00000000  1.0
  N  N5  1  0.08255497  0.58255497  0.50000000  1.0
  N  N6  1  0.58255497  0.08255497  0.50000000  1.0
  N  N7  1  0.69872556  0.69872556  0.00000000  1.0
  N  N8  1  0.30127444  0.30127444  -0.00000000  1.0
  N  N9  1  0.41744503  0.91744503  0.50000000  1.0
  N  N10  1  0.91744503  0.41744503  0.50000000  1.0
Get direct link