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TaMoN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9587 · Space group: P4/nmm (#129)

Basic Information

Formula
TaMoN
MP-ID
mp-9587
Elements
3
Sites
6
Density
12.8243
g/cm³
Volume
75.33
ų
Cell a
3.0947
Å
Cell b
3.0947
Å
Cell c
7.8660
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
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 24)
2θd (Å)Ihkl
11.25 7.8660 3.0 (0,0,1)
22.61 3.9330 4.1 (0,0,2)
31.05 2.8798 21.5 (1,0,1)
34.20 2.6220 14.6 (0,0,3)
36.96 2.4321 100.0 (1,0,2)
41.26 2.1883 55.4 (1,1,0)
45.33 2.0005 9.3 (1,0,3)
46.16 1.9665 8.1 (0,0,4)
47.55 1.9122 2.5 (1,1,2)
54.63 1.6800 15.4 (1,1,3)
55.35 1.6598 4.6 (1,0,4)
58.69 1.5732 3.3 (0,0,5)
59.77 1.5473 18.2 (2,0,0)
63.61 1.4627 12.1 (1,1,4)
64.74 1.4399 1.0 (2,0,2)
66.70 1.4024 8.5 (1,0,5)
68.89 1.3630 5.1 (2,1,1)
70.69 1.3326 7.1 (2,0,3)
72.39 1.3055 28.8 (2,1,2)
74.25 1.2774 6.7 (1,1,5)
78.08 1.2239 3.5 (2,1,3)
78.69 1.2160 6.5 (2,0,4)
85.87 1.1318 2.7 (2,1,4)
86.55 1.1246 1.5 (1,1,6)
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Energy Properties

Formation Energy/atom
-0.87929
eV/atom
Energy/atom
-11.22957
eV/atom
Energy above Hull
0.0188
eV/atom
Uncorrected Energy
-11.1092
eV/atom
Volume/atom
12.56
ų
c/a Ratio
2.5418

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0062
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų

Elastic Properties

KVRH
306.124
GPa
GVRH
172.722
GPa
Young's Modulus E
436.139
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.772
Vickers Hardness Est.
17.849
GPa
Ductility
Brittle
Anisotropy
0.207
Lame λ
190.976
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2039
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.623%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6308
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-93.333
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.417
Family
Ta-rich Multi-Component
Matrix Element
Ta · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2070
Homogeneous Poisson ν
0.2630
Debye Temperature
522.5
K
Sound Velocity
4,080.4
m/s
Homogeneity
0.2630

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9587
Reference Citation

The crystal structure and related material properties of TaMoN were obtained from the Materials Project database (MP-ID: mp-9587, 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_TaMoN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09466900
_cell_length_b   3.09466900
_cell_length_c   7.86599200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMoN
_chemical_formula_sum   'Ta2 Mo2 N2'
_cell_volume   75.33241833
_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
  Ta  Ta0  1  0.00000000  0.50000000  0.66477100  1.0
  Ta  Ta1  1  0.50000000  0.00000000  0.33522900  1.0
  Mo  Mo2  1  0.50000000  0.00000000  0.90262900  1.0
  Mo  Mo3  1  0.00000000  0.50000000  0.09737100  1.0
  N  N4  1  0.00000000  0.50000000  0.37641000  1.0
  N  N5  1  0.50000000  0.00000000  0.62359000  1.0
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