Ta11O2
Traditional Materials TRAMP-ID: mp-673681 · Space group: P1 (#1)
Basic Information
Formula
Ta11O2
MP-ID
mp-673681
Elements
2
Sites
26
Density
15.1827
g/cm³
Volume
442.39
ų
Cell a
13.5800
Å
Cell b
7.4933
Å
Cell c
9.7646
Å
α Angle
63.78
°
β Angle
44.22
°
γ Angle
40.86
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.04 | 8.0158 | 2.1 | (1,0,1) |
| 13.14 | 6.7398 | 1.4 | (1,0,0) |
| 13.17 | 6.7218 | 1.1 | (1,1,0) |
| 15.21 | 5.8239 | 5.3 | (1,1,1) |
| 18.74 | 4.7359 | 3.9 | (2,1,0) |
| 19.11 | 4.6431 | 1.3 | (2,1,2) |
| 20.35 | 4.3641 | 1.8 | (2,0,1) |
| 20.36 | 4.3621 | 2.0 | (0,1,-1) |
| 20.72 | 4.2871 | 3.0 | (1,0,2) |
| 20.77 | 4.2769 | 1.9 | (3,1,2) |
| 21.81 | 4.0750 | 1.2 | (3,1,1) |
| 24.17 | 3.6820 | 2.5 | (1,0,-1) |
| 24.27 | 3.6668 | 1.1 | (3,2,1) |
| 25.21 | 3.5320 | 1.6 | (0,1,1) |
| 25.28 | 3.5227 | 2.8 | (2,2,1) |
| 26.83 | 3.3224 | 4.5 | (0,0,2) |
| 29.17 | 3.0614 | 2.0 | (0,1,-2) |
| 29.53 | 3.0246 | 1.6 | (1,-1,0) |
| 29.78 | 3.0006 | 2.1 | (3,1,0) |
| 29.82 | 2.9958 | 2.9 | (3,2,0) |
| 30.34 | 2.9459 | 2.1 | (2,1,3) |
| 30.42 | 2.9387 | 1.0 | (4,2,3) |
| 30.62 | 2.9198 | 3.4 | (2,0,3) |
| 30.66 | 2.9157 | 1.2 | (4,1,3) |
Energy Properties
Formation Energy/atom
-0.49331
eV/atom
Energy/atom
-11.29578
eV/atom
Energy above Hull
0.2275
eV/atom
Uncorrected Energy
-11.1901
eV/atom
Volume/atom
17.01
ų
c/a Ratio
0.7190
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0040
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.846
Element Family
N/A
Solute Fraction
0.154
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.476
Family
Binary Alloy
Matrix Element
Ta · 0.846
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673681
Reference Citation
The crystal structure and related material properties of Ta11O2 were obtained from the Materials Project database (MP-ID: mp-673681, 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_Ta11O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.58002855
_cell_length_b 7.49330192
_cell_length_c 9.76455481
_cell_angle_alpha 63.77772192
_cell_angle_beta 44.22485122
_cell_angle_gamma 40.86402332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta11O2
_chemical_formula_sum 'Ta22 O4'
_cell_volume 442.38849157
_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 0.97787400 0.29258600 0.37411400 1.0
Ta Ta1 1 0.21381700 0.23039100 0.36526500 1.0
Ta Ta2 1 0.19931900 0.74262400 0.19504400 1.0
Ta Ta3 1 0.20216100 0.23773700 0.68911600 1.0
Ta Ta4 1 0.45249700 0.26138600 0.27059300 1.0
Ta Ta5 1 0.45750800 0.74439000 0.78132900 1.0
Ta Ta6 1 0.95510100 0.74018900 0.94381400 1.0
Ta Ta7 1 0.70757300 0.24101200 0.84833700 1.0
Ta Ta8 1 0.74099700 0.70840900 0.65841600 1.0
Ta Ta9 1 0.20167600 0.75849000 0.51977500 1.0
Ta Ta10 1 0.43514500 0.21716900 0.64661400 1.0
Ta Ta11 1 0.65321600 0.31093000 0.22983900 1.0
Ta Ta12 1 0.69731100 0.74980100 0.03559300 1.0
Ta Ta13 1 0.25616100 0.72323000 0.79733300 1.0
Ta Ta14 1 0.96203400 0.24554200 0.09716300 1.0
Ta Ta15 1 0.44255100 0.24534100 0.94564400 1.0
Ta Ta16 1 0.68177300 0.76891900 0.36352700 1.0
Ta Ta17 1 0.70404000 0.24858000 0.51775700 1.0
Ta Ta18 1 0.44984000 0.76065500 0.09071300 1.0
Ta Ta19 1 0.96334600 0.74773600 0.25505200 1.0
Ta Ta20 1 0.94173800 0.25273500 0.78764400 1.0
Ta Ta21 1 0.95237300 0.71234300 0.62182100 1.0
O O22 1 0.95523000 0.99670000 0.02190800 1.0
O O23 1 0.42396000 0.02195700 0.88146200 1.0
O O24 1 0.45276700 0.51781000 0.51346800 1.0
O O25 1 0.95572900 0.01523800 0.51359900 1.0
