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Ta4N5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8046 · Space group: I4/m (#87)

Basic Information

Formula
Ta4N5
MP-ID
mp-8046
Elements
2
Sites
9
Density
13.0568
g/cm³
Volume
100.96
ų
Cell a
4.2750
Å
Cell b
5.3089
Å
Cell c
5.3089
Å
α Angle
80.67
°
β Angle
66.26
°
γ Angle
66.26
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
18.26 4.8596 8.9 (0,1,0)
24.52 3.6300 27.4 (1,1,0)
25.93 3.4363 15.1 (0,1,1)
35.99 2.4955 100.0 (1,1,-1)
37.00 2.4298 2.9 (0,2,0)
41.55 2.1733 52.0 (0,2,1)
42.28 2.1375 22.7 (2,1,1)
46.41 1.9566 1.6 (2,2,1)
50.27 1.8150 1.3 (2,0,2)
50.27 1.8150 3.8 (2,2,2)
52.57 1.7409 2.3 (1,-2,1)
52.57 1.7409 7.0 (1,3,1)
59.53 1.5530 7.4 (1,2,-2)
60.22 1.5368 13.8 (0,3,1)
60.78 1.5239 33.4 (2,2,-1)
69.78 1.3478 1.9 (0,3,2)
72.19 1.3085 20.8 (1,-3,1)
72.19 1.3085 3.0 (1,1,-3)
73.21 1.2928 10.1 (3,1,3)
73.21 1.2928 3.6 (3,3,1)
76.32 1.2477 10.3 (2,-2,2)
76.32 1.2477 3.4 (2,0,-2)
78.16 1.2229 3.3 (1,-3,2)
78.16 1.2229 1.1 (1,2,-3)
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Energy Properties

Formation Energy/atom
-1.26914
eV/atom
Energy/atom
-27.93703
eV/atom
Energy above Hull
0.0576
eV/atom
Uncorrected Energy
-27.9370
eV/atom
Volume/atom
11.22
ų
c/a Ratio
1.2419

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
289.948
GPa
GVRH
175.313
GPa
Young's Modulus E
437.719
GPa
Poisson Ratio ν
0.248
Pugh Ratio K/G
1.654
Vickers Hardness Est.
19.804
GPa
Ductility
Ductile
Anisotropy
0.630
Lame λ
173.073
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.556

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.608
Family
Binary Alloy
Matrix Element
N · 0.556

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6300
Homogeneous Poisson ν
0.2480
Debye Temperature
540.8
K
Sound Velocity
4,067.3
m/s
Homogeneity
0.2480

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8046
Reference Citation

The crystal structure and related material properties of Ta4N5 were obtained from the Materials Project database (MP-ID: mp-8046, 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_Ta4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27495260
_cell_length_b   5.30892754
_cell_length_c   5.30892762
_cell_angle_alpha   80.67106173
_cell_angle_beta   66.25797279
_cell_angle_gamma   66.25798213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4N5
_chemical_formula_sum   'Ta4 N5'
_cell_volume   100.95688156
_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
  Ta  Ta0  1  0.78282422  0.82259703  0.61175354  1.0
  Ta  Ta1  1  0.39457875  0.38824646  0.82259703  1.0
  Ta  Ta2  1  0.60542125  0.61175354  0.17740297  1.0
  Ta  Ta3  1  0.21717578  0.17740297  0.38824646  1.0
  N  N4  1  0.50000000  0.00000000  0.00000000  1.0
  N  N5  1  0.90846607  0.40057291  0.78249395  1.0
  N  N6  1  0.69096102  0.21750605  0.40057291  1.0
  N  N7  1  0.30903898  0.78249395  0.59942709  1.0
  N  N8  1  0.09153393  0.59942709  0.21750605  1.0
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