Ta2O5

弹性数据 ELA

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

Materials Project API

Basic Information

Formula

Ta2O5

MP-ID

mp-10390

Elements

Sites

Density

8.7290

g/cm³

Volume

168.12

Å³

Cell a

4.8678

Cell b

5.5378

Cell c

6.8681

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

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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)

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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

Å³

c/a Ratio

1.4109

Electronic Properties

Metallic

Non-metal

Band Gap

3.067

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

126.687

GPa

G_VRH

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8850

Homogeneous Poisson ν

0.2620

Debye Temperature

442.4

Sound Velocity

3,184.5

m/s

Homogeneity

0.2620

Related Tasks

Related computation task IDs (6)

aaabnlyf aaacmwts aaadspgh aaaekxoy aaaetwof aaafsewi

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

3D Crystal Structure Rendering

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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

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