TaO3

Traditional Materials TRA

MP-ID: mp-979919 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TaO3

MP-ID

mp-979919

Elements

Sites

Density

10.7835

g/cm³

Volume

70.51

Å³

Cell a

4.6757

Cell b

4.6757

Cell c

3.7242

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
21.95	4.0492	52.5	(1,0,-1,0)
32.67	2.7411	100.0	(1,0,-1,1)
38.51	2.3378	45.8	(2,-1,-1,0)
44.76	2.0246	9.4	(2,0,-2,0)
44.76	2.0246	4.7	(2,-2,0,0)
48.91	1.8621	14.4	(0,0,0,2)
51.37	1.7788	55.1	(2,0,-2,1)
54.22	1.6918	9.6	(1,0,-1,2)
60.49	1.5305	5.3	(3,-1,-2,0)
63.91	1.4565	7.3	(1,1,-2,2)
63.91	1.4565	14.6	(2,-1,-1,2)
65.99	1.4156	31.6	(3,-1,-2,1)
68.46	1.3706	7.4	(2,0,-2,2)
69.66	1.3497	8.4	(3,0,-3,0)
81.01	1.1869	8.4	(1,0,-1,3)
81.39	1.1824	4.9	(3,-1,-2,2)
82.53	1.1689	2.8	(2,2,-4,0)
82.53	1.1689	5.7	(4,-2,-2,0)
86.70	1.1231	1.8	(4,-1,-3,0)
89.73	1.0929	6.2	(3,0,-3,2)
89.73	1.0929	3.1	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-1.80583

eV/atom

Energy/atom

-8.48353

eV/atom

Energy above Hull

1.1224

eV/atom

Uncorrected Energy

-7.9683

eV/atom

Volume/atom

8.81

Å³

c/a Ratio

0.7965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9974

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

O · 0.750

Related Tasks

Related computation task IDs (5)

aaadbjyt aaadoqiq aaadvyxm aaaesqet aaafbldf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979919

Reference Citation

The crystal structure and related material properties of TaO3 were obtained from the Materials Project database (MP-ID: mp-979919, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67564581
_cell_length_b   4.67564581
_cell_length_c   3.72423600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaO3
_chemical_formula_sum   'Ta2 O6'
_cell_volume   70.51005409
_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  0.33333300  0.66666700  0.75000000  1.0
  Ta  Ta1  1  0.66666700  0.33333300  0.25000000  1.0
  O  O2  1  0.18002000  0.36004000  0.25000000  1.0
  O  O3  1  0.63996000  0.81998000  0.25000000  1.0
  O  O4  1  0.18002000  0.81998000  0.25000000  1.0
  O  O5  1  0.81998000  0.63996000  0.75000000  1.0
  O  O6  1  0.36004000  0.18002000  0.75000000  1.0
  O  O7  1  0.81998000  0.18002000  0.75000000  1.0

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