Ta11O2
传统材料 TRAMP-ID: mp-936295 · Space group: P1 (#1)
Basic Information
Formula
Ta11O2
MP-ID
mp-936295
Elements
2
Sites
26
Density
15.1499
g/cm³
Volume
443.35
ų
Cell a
7.4882
Å
Cell b
7.5328
Å
Cell c
9.3206
Å
α Angle
110.03
°
β Angle
107.20
°
γ Angle
101.88
°
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 |
|---|---|---|---|
| 13.17 | 6.7211 | 1.3 | (1,0,0) |
| 13.32 | 6.6495 | 1.1 | (0,1,0) |
| 13.39 | 6.6112 | 2.1 | (1,0,-1) |
| 15.20 | 5.8287 | 1.3 | (1,-1,0) |
| 21.78 | 4.0800 | 100.0 | (1,1,0) |
| 25.61 | 3.4780 | 1.4 | (2,-1,-1) |
| 33.47 | 2.6774 | 1.6 | (2,0,-3) |
| 33.72 | 2.6584 | 1.4 | (1,2,-3) |
| 37.12 | 2.4221 | 1.2 | (3,0,-1) |
| 37.53 | 2.3964 | 23.5 | (2,-2,2) |
| 37.55 | 2.3954 | 21.1 | (1,-3,2) |
| 43.00 | 2.1035 | 1.1 | (3,1,-3) |
| 44.41 | 2.0400 | 13.9 | (2,2,0) |
| 49.43 | 1.8439 | 11.6 | (3,-1,2) |
| 49.47 | 1.8425 | 7.4 | (0,4,-2) |
| 50.96 | 1.7919 | 8.9 | (3,-1,-4) |
| 55.61 | 1.6528 | 5.9 | (4,0,-4) |
| 56.50 | 1.6287 | 7.4 | (2,-2,-4) |
| 60.52 | 1.5298 | 3.1 | (2,2,-6) |
| 60.93 | 1.5204 | 4.3 | (1,1,-6) |
| 68.60 | 1.3681 | 4.0 | (4,0,2) |
| 68.65 | 1.3672 | 2.0 | (1,5,-2) |
| 68.91 | 1.3626 | 3.8 | (5,-3,-2) |
| 69.06 | 1.3600 | 2.8 | (3,3,0) |
Energy Properties
Formation Energy/atom
8.99269
eV/atom
Energy/atom
-1.80978
eV/atom
Energy above Hull
9.7135
eV/atom
Uncorrected Energy
-1.7041
eV/atom
Volume/atom
17.05
ų
c/a Ratio
1.2447
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.846
Element Family
N/A
Solute Fraction
0.154
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.428
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-936295
Reference Citation
The crystal structure and related material properties of Ta11O2 were obtained from the Materials Project database (MP-ID: mp-936295, 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 7.48816300
_cell_length_b 7.53281282
_cell_length_c 9.32062869
_cell_angle_alpha 110.03193937
_cell_angle_beta 107.19944702
_cell_angle_gamma 101.88424003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta11O2
_chemical_formula_sum 'Ta22 O4'
_cell_volume 443.34571652
_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 0.97437400 0.32884300 0.64833500 1.0
Ta Ta1 1 0.60051600 0.79133900 0.42180800 1.0
Ta Ta2 1 0.73293300 0.59504100 0.60486100 1.0
Ta Ta3 1 0.22215600 0.09391800 0.10879300 1.0
Ta Ta4 1 0.15847200 0.17340200 0.27724400 1.0
Ta Ta5 1 0.68102300 0.69774400 0.76039900 1.0
Ta Ta6 1 0.49196800 0.85377500 0.10167000 1.0
Ta Ta7 1 0.06015900 0.26303600 0.44392800 1.0
Ta Ta8 1 0.24846600 0.14049800 0.60063700 1.0
Ta Ta9 1 0.40488100 0.92543700 0.27785100 1.0
Ta Ta10 1 0.81627400 0.51611900 0.91797800 1.0
Ta Ta11 1 0.72896700 0.53813700 0.11632800 1.0
Ta Ta12 1 0.91483100 0.43056900 0.26578500 1.0
Ta Ta13 1 0.08767800 0.31073600 0.94665700 1.0
Ta Ta14 1 0.32594900 0.02265600 0.94082900 1.0
Ta Ta15 1 0.46334700 0.82966400 0.61213700 1.0
Ta Ta16 1 0.53955100 0.72521400 0.95596900 1.0
Ta Ta17 1 0.39722600 0.92715900 0.77781600 1.0
Ta Ta18 1 0.29216900 0.99132200 0.45899000 1.0
Ta Ta19 1 0.14873800 0.18233900 0.78147400 1.0
Ta Ta20 1 0.65292200 0.67004700 0.27094200 1.0
Ta Ta21 1 0.81341300 0.52522800 0.42565300 1.0
O O22 1 0.90580200 0.93374700 0.02280100 1.0
O O23 1 0.05713500 0.72868900 0.69446000 1.0
O O24 1 0.90261000 0.41907600 0.03428500 1.0
O O25 1 0.90742800 0.42267800 0.53169600 1.0
