Navigation

HEAS Data Platform · Materials Science Database

Ta2O5

Elasticity Data ELA

MP-ID: mp-10390 · Space group: C2/c (#15)

Basic Information

Formula
Ta2O5
MP-ID
mp-10390
Elements
2
Sites
14
Density
8.7290
g/cm³
Volume
168.12
ų
Cell a
4.8678
Å
Cell b
5.5378
Å
Cell c
6.8681
Å
α Angle
102.89
°
β Angle
110.76
°
γ Angle
90.00
°
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
14.20 6.2369 13.7 (0,0,1)
24.56 3.6252 100.0 (1,1,-1)
26.79 3.3274 46.8 (1,1,0)
28.63 3.1184 54.0 (0,0,2)
30.08 2.9712 73.5 (1,1,-2)
33.32 2.6889 37.2 (0,2,0)
35.45 2.5321 48.7 (1,1,1)
36.93 2.4339 23.5 (2,0,-1)
38.65 2.3299 16.6 (0,2,-2)
39.54 2.2794 3.1 (0,2,1)
39.75 2.2674 1.5 (2,0,-2)
40.46 2.2296 2.1 (1,2,0)
40.53 2.2256 7.4 (1,1,-3)
40.64 2.2202 1.7 (1,0,-3)
41.88 2.1573 1.2 (2,1,-2)
43.53 2.0790 6.1 (0,0,3)
47.38 1.9187 26.0 (2,0,-3)
47.51 1.9138 1.4 (1,-1,-3)
48.54 1.8755 1.7 (0,2,-3)
49.78 1.8317 8.9 (0,2,2)
50.58 1.8045 27.6 (2,2,-1)
53.30 1.7188 19.2 (1,3,-1)
53.59 1.7102 24.8 (1,1,-4)
54.03 1.6971 10.1 (1,3,-2)
Get direct link

Energy Properties

Formation Energy/atom
-3.34656
eV/atom
Energy/atom
-10.27137
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2385
eV/atom
Volume/atom
12.01
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.067
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
126.687
GPa
GVRH
71.615
GPa
Young's Modulus E
180.780
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.769
Vickers Hardness Est.
9.484
GPa
Ductility
Brittle
Anisotropy
0.885
Lame λ
78.944
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8850
Homogeneous Poisson ν
0.2620
Debye Temperature
442.4
K
Sound Velocity
3,184.5
m/s
Homogeneity
0.2620

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10390
Reference Citation

The crystal structure and related material properties of Ta2O5 were obtained from the Materials Project database (MP-ID: mp-10390, 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_Ta2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86775326
_cell_length_b   5.53778915
_cell_length_c   6.86812387
_cell_angle_alpha   102.89363580
_cell_angle_beta   110.75501430
_cell_angle_gamma   89.99999772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2O5
_chemical_formula_sum   'Ta4 O10'
_cell_volume   168.12489371
_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  0.61379877  0.23343806  0.71976109  1.0
  Ta  Ta1  1  0.89403667  0.26656194  0.28023891  1.0
  Ta  Ta2  1  0.38620123  0.76656194  0.28023891  1.0
  Ta  Ta3  1  0.10596333  0.73343806  0.71976109  1.0
  O  O4  1  0.27578807  0.12759778  0.41021110  1.0
  O  O5  1  0.86557798  0.37240222  0.58978890  1.0
  O  O6  1  0.72421193  0.87240222  0.58978890  1.0
  O  O7  1  0.13442202  0.62759778  0.41021110  1.0
  O  O8  1  0.10131746  0.75000000  0.00000000  1.0
  O  O9  1  0.89868254  0.25000000  -0.00000000  1.0
  O  O10  1  0.66441949  0.97495560  0.21965457  1.0
  O  O11  1  0.44476392  0.52504440  0.78034543  1.0
  O  O12  1  0.33558051  0.02504440  0.78034543  1.0
  O  O13  1  0.55523608  0.47495560  0.21965457  1.0
Get direct link