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Ta2O5

Elasticity Data ELA

MP-ID: mp-1539317 · Space group: Pmmn (#59)

Basic Information

Formula
Ta2O5
MP-ID
mp-1539317
Elements
2
Sites
14
Density
7.5649
g/cm³
Volume
194.00
ų
Cell a
3.8409
Å
Cell b
3.8742
Å
Cell c
13.0373
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
13.58 6.5187 29.4 (0,0,2)
22.96 3.8742 100.0 (0,1,0)
24.16 3.6843 37.7 (1,0,1)
24.16 3.6843 37.7 (1,0,-1)
26.77 3.3304 3.8 (0,1,-2)
26.77 3.3304 3.8 (0,1,2)
27.36 3.2593 49.0 (0,0,4)
31.08 2.8779 33.2 (1,0,3)
31.08 2.8779 33.2 (1,0,-3)
32.84 2.7276 1.4 (1,1,0)
33.57 2.6698 10.9 (1,-1,1)
33.57 2.6698 21.9 (1,1,1)
33.57 2.6698 10.9 (1,-1,-1)
36.01 2.4941 16.0 (0,1,-4)
36.01 2.4941 16.0 (0,1,4)
38.99 2.3103 11.5 (1,-1,3)
38.99 2.3103 11.5 (1,1,-3)
38.99 2.3103 11.5 (1,1,3)
38.99 2.3103 11.5 (1,-1,-3)
41.56 2.1729 15.6 (0,0,6)
46.90 1.9371 19.2 (0,2,0)
47.34 1.9204 20.0 (2,0,0)
48.01 1.8952 7.2 (0,1,-6)
48.01 1.8952 7.2 (0,1,6)
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Energy Properties

Formation Energy/atom
-3.33296
eV/atom
Energy/atom
-10.25777
eV/atom
Energy above Hull
0.0136
eV/atom
Uncorrected Energy
-21.2249
eV/atom
Volume/atom
13.86
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.765
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
194.214
GPa
GVRH
59.754
GPa
Young's Modulus E
162.588
GPa
Poisson Ratio ν
0.360
Pugh Ratio K/G
3.250
Vickers Hardness Est.
2.511
GPa
Ductility
Brittle
Anisotropy
2.541
Lame λ
154.378
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
2.5410
Homogeneous Poisson ν
0.3600
Debye Temperature
419.1
K
Sound Velocity
3,164.4
m/s
Homogeneity
0.3600

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1539317
Reference Citation

The crystal structure and related material properties of Ta2O5 were obtained from the Materials Project database (MP-ID: mp-1539317, 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   3.84085413
_cell_length_b   3.87416451
_cell_length_c   13.03732305
_cell_angle_alpha   90.00006093
_cell_angle_beta   89.99996287
_cell_angle_gamma   90.00000026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2O5
_chemical_formula_sum   'Ta4 O10'
_cell_volume   193.99668074
_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  0.01861783  0.97728803  0.14579713  1.0
  Ta  Ta1  1  0.51861683  0.02271197  0.35420287  1.0
  Ta  Ta2  1  0.51861478  0.02270693  0.64579573  1.0
  Ta  Ta3  1  0.01861478  0.97729307  0.85420327  1.0
  O  O4  1  0.51858482  0.99794163  0.18522574  1.0
  O  O5  1  0.01858382  0.00205637  0.31477426  1.0
  O  O6  1  0.01858282  0.00205571  0.68522612  1.0
  O  O7  1  0.51858282  0.99794529  0.81477388  1.0
  O  O8  1  0.01852408  0.49235259  0.85107094  1.0
  O  O9  1  0.51852608  0.50764741  0.64892906  1.0
  O  O10  1  0.51852571  0.50764915  0.35107372  1.0
  O  O11  1  0.51854396  0.00499878  0.50000243  1.0
  O  O12  1  0.01854396  0.99500122  -0.00000243  1.0
  O  O13  1  0.01852671  0.49234985  0.14892528  1.0
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