Pa3Ta
Traditional Materials TRAMP-ID: mp-973815 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Pa3Ta
MP-ID
mp-973815
Elements
2
Sites
8
Density
15.3614
g/cm³
Volume
188.97
ų
Cell a
6.2599
Å
Cell b
6.2599
Å
Cell c
5.5682
Å
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
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.89 | 3.8843 | 2.0 | (1,0,-1,1) |
| 32.15 | 2.7841 | 32.2 | (0,0,0,2) |
| 33.05 | 2.7106 | 22.3 | (2,0,-2,0) |
| 36.88 | 2.4372 | 100.0 | (2,0,-2,1) |
| 46.77 | 1.9422 | 17.3 | (2,0,-2,2) |
| 59.02 | 1.5650 | 17.2 | (4,-2,-2,0) |
| 60.45 | 1.5315 | 24.5 | (2,0,-2,3) |
| 67.26 | 1.3921 | 4.0 | (0,0,0,4) |
| 68.82 | 1.3642 | 22.0 | (4,-2,-2,2) |
| 69.33 | 1.3553 | 1.8 | (4,0,-4,0) |
| 71.67 | 1.3169 | 14.6 | (4,0,-4,1) |
| 77.01 | 1.2383 | 4.1 | (2,0,-2,4) |
| 78.49 | 1.2186 | 3.8 | (4,0,-4,2) |
| 89.55 | 1.0946 | 8.6 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
0.19423
eV/atom
Energy/atom
-69.59574
eV/atom
Energy above Hull
0.1942
eV/atom
Uncorrected Energy
-9.9062
eV/atom
Volume/atom
23.62
ų
c/a Ratio
0.8895
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pa · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.592
Family
Binary Alloy
Matrix Element
Pa · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973815
Reference Citation
The crystal structure and related material properties of Pa3Ta were obtained from the Materials Project database (MP-ID: mp-973815, 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_Pa3Ta
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25992965
_cell_length_b 6.25992965
_cell_length_c 5.56822600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa3Ta
_chemical_formula_sum 'Pa6 Ta2'
_cell_volume 188.96719075
_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
Pa Pa0 1 0.17284400 0.34568700 0.25000000 1.0
Pa Pa1 1 0.65431300 0.82715600 0.25000000 1.0
Pa Pa2 1 0.17284400 0.82715600 0.25000000 1.0
Pa Pa3 1 0.82715600 0.65431300 0.75000000 1.0
Pa Pa4 1 0.34568700 0.17284400 0.75000000 1.0
Pa Pa5 1 0.82715600 0.17284400 0.75000000 1.0
Ta Ta6 1 0.33333300 0.66666700 0.75000000 1.0
Ta Ta7 1 0.66666700 0.33333300 0.25000000 1.0
