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HEAS Data Platform · Materials Science Database

TbNbO4

Elasticity Data ELA

MP-ID: mp-12647 · Space group: C2/c (#15)

Basic Information

Formula
TbNbO4
MP-ID
mp-12647
Elements
3
Sites
12
Density
6.9803
g/cm³
Volume
150.27
ų
Cell a
5.1227
Å
Cell b
5.3259
Å
Cell c
6.5709
Å
α Angle
112.19
°
β Angle
111.17
°
γ Angle
94.06
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
16.05 5.5216 1.5 (0,0,1)
18.53 4.7874 3.3 (0,1,-1)
18.53 4.7873 3.3 (0,1,0)
19.14 4.6376 10.4 (1,0,-1)
19.14 4.6372 10.4 (1,0,0)
28.41 3.1419 100.0 (1,-1,-1)
28.41 3.1416 100.0 (1,-1,1)
29.52 3.0257 5.8 (0,1,-2)
29.52 3.0257 5.8 (0,1,1)
29.87 2.9915 86.7 (1,1,-2)
29.87 2.9913 86.7 (1,1,0)
32.43 2.7608 44.8 (0,0,2)
33.74 2.6563 41.9 (0,2,-1)
35.12 2.5549 32.8 (2,0,-1)
38.88 2.3163 2.1 (2,-1,-1)
38.88 2.3162 2.1 (2,-1,0)
40.19 2.2436 4.3 (1,2,-2)
40.20 2.2435 4.3 (1,2,-1)
41.39 2.1815 2.8 (1,1,-3)
41.39 2.1813 2.8 (1,1,1)
44.70 2.0275 5.3 (1,0,-3)
44.70 2.0273 5.3 (1,0,2)
45.53 1.9922 2.4 (2,-1,-2)
45.54 1.9920 2.4 (2,-1,1)
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Energy Properties

Formation Energy/atom
-3.56698
eV/atom
Energy/atom
-9.32214
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.7050
eV/atom
Volume/atom
12.52
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.513
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
134.127
GPa
GVRH
53.917
GPa
Young's Modulus E
142.638
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.488
Vickers Hardness Est.
4.096
GPa
Ductility
Brittle
Anisotropy
0.941
Lame λ
98.182
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9410
Homogeneous Poisson ν
0.3230
Debye Temperature
600.0
K
Sound Velocity
3,113.5
m/s
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12647
Reference Citation

The crystal structure and related material properties of TbNbO4 were obtained from the Materials Project database (MP-ID: mp-12647, 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_TbNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12268233
_cell_length_b   5.32588547
_cell_length_c   6.57086700
_cell_angle_alpha   112.18745213
_cell_angle_beta   111.17318857
_cell_angle_gamma   94.06379856
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNbO4
_chemical_formula_sum   'Tb2 Nb2 O8'
_cell_volume   150.26547849
_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
  Tb  Tb0  1  0.87857023  0.12856888  0.75709390  1.0
  Tb  Tb1  1  0.12142977  0.87143112  0.24290610  1.0
  Nb  Nb2  1  0.35776526  0.60770077  0.71543153  1.0
  Nb  Nb3  1  0.64223474  0.39229923  0.28456847  1.0
  O  O4  1  0.28937795  0.12737119  0.07725011  1.0
  O  O5  1  0.78784076  0.44983248  0.07725393  1.0
  O  O6  1  0.71062205  0.87262881  0.92275089  1.0
  O  O7  1  0.21215924  0.55016752  0.92274707  1.0
  O  O8  1  0.51093316  0.71581396  0.43644268  1.0
  O  O9  1  0.92549949  0.22065605  0.43646154  1.0
  O  O10  1  0.48906684  0.28418604  0.56355732  1.0
  O  O11  1  0.07450051  0.77934395  0.56353846  1.0
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