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TaNO

Elasticity Data ELA

MP-ID: mp-5813 · Space group: C2/m (#12)

Basic Information

Formula
TaNO
MP-ID
mp-5813
Elements
3
Sites
12
Density
8.6433
g/cm³
Volume
162.11
ų
Cell a
6.8237
Å
Cell b
6.8237
Å
Cell c
6.7307
Å
α Angle
73.08
°
β Angle
73.08
°
γ Angle
32.88
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
13.81 6.4132 46.7 (0,0,1)
14.20 6.2361 25.9 (1,1,0)
16.55 5.3566 1.9 (1,1,1)
22.71 3.9162 8.2 (1,1,-1)
24.12 3.6895 100.0 (1,0,0)
27.14 3.2859 3.1 (1,1,2)
27.76 3.2138 38.4 (2,2,1)
27.82 3.2066 61.6 (0,0,2)
28.63 3.1180 17.2 (2,2,0)
28.98 3.0807 16.2 (1,0,-1)
31.62 2.8297 48.0 (2,1,0)
31.82 2.8123 23.0 (2,1,1)
33.46 2.6783 31.7 (2,2,2)
35.40 2.5356 30.9 (1,0,2)
35.63 2.5196 26.3 (2,2,-1)
37.29 2.4114 40.3 (2,1,-1)
37.81 2.3795 41.3 (2,1,2)
38.83 2.3194 7.1 (1,0,-2)
41.40 2.1811 18.5 (3,3,1)
41.80 2.1611 2.6 (3,2,1)
42.28 2.1377 25.3 (0,0,3)
44.15 2.0514 3.8 (3,3,2)
45.26 2.0035 1.0 (3,2,2)
47.06 1.9312 28.8 (1,-1,0)
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Energy Properties

Formation Energy/atom
-2.13249
eV/atom
Energy/atom
-10.51688
eV/atom
Energy above Hull
0.1050
eV/atom
Uncorrected Energy
-23.3758
eV/atom
Volume/atom
13.51
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.206
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
219.542
GPa
GVRH
74.925
GPa
Young's Modulus E
201.816
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.930
Vickers Hardness Est.
4.103
GPa
Ductility
Brittle
Anisotropy
0.974
Lame λ
169.592
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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9740
Homogeneous Poisson ν
0.3470
Debye Temperature
424.5
K
Sound Velocity
3,308.8
m/s
Homogeneity
0.3470

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5813
Reference Citation

The crystal structure and related material properties of TaNO were obtained from the Materials Project database (MP-ID: mp-5813, database version v2026.09.28).

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_TaNO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82371095
_cell_length_b   6.82371095
_cell_length_c   6.73066496
_cell_angle_alpha   73.07738996
_cell_angle_beta   73.07738996
_cell_angle_gamma   32.87976684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNO
_chemical_formula_sum   'Ta4 N4 O4'
_cell_volume   162.11355715
_cell_formula_units_Z   4
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  0.39769810  0.39769810  0.20720485  1.0
  Ta  Ta1  1  0.60230190  0.60230190  0.79279515  1.0
  Ta  Ta2  1  0.68852003  0.68852003  0.19544321  1.0
  Ta  Ta3  1  0.31147997  0.31147997  0.80455679  1.0
  N  N4  1  0.24153950  0.24153950  0.14753738  1.0
  N  N5  1  0.75846050  0.75846050  0.85246262  1.0
  N  N6  1  0.55422089  0.55422089  0.13722264  1.0
  N  N7  1  0.44577911  0.44577911  0.86277736  1.0
  O  O8  1  0.35943984  0.35943984  0.50625023  1.0
  O  O9  1  0.64056016  0.64056016  0.49374977  1.0
  O  O10  1  0.13491823  0.13491823  0.79013817  1.0
  O  O11  1  0.86508177  0.86508177  0.20986183  1.0
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