Basic Information
Formula
TaPt3
MP-ID
mp-30850
Elements
2
Sites
8
Density
20.3311
g/cm³
Volume
125.16
ų
Cell a
4.5917
Å
Cell b
4.8936
Å
Cell c
5.5701
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 36.73 | 2.4468 | 10.4 | (0,2,0) |
| 37.14 | 2.4205 | 26.6 | (0,1,2) |
| 39.24 | 2.2958 | 42.1 | (2,0,0) |
| 41.83 | 2.1594 | 55.8 | (1,2,0) |
| 42.21 | 2.1412 | 100.0 | (1,1,2) |
| 54.83 | 1.6742 | 6.7 | (2,2,0) |
| 55.14 | 1.6657 | 17.3 | (2,1,2) |
| 66.42 | 1.4075 | 18.1 | (0,3,2) |
| 67.23 | 1.3925 | 8.8 | (0,0,4) |
| 72.90 | 1.2976 | 11.1 | (3,2,0) |
| 73.16 | 1.2936 | 20.1 | (3,1,2) |
| 78.12 | 1.2234 | 2.0 | (0,4,0) |
| 79.14 | 1.2103 | 2.3 | (0,2,4) |
| 79.95 | 1.2000 | 21.7 | (2,3,2) |
| 80.71 | 1.1906 | 10.7 | (2,0,4) |
| 81.40 | 1.1822 | 6.8 | (1,4,0) |
| 82.41 | 1.1703 | 16.2 | (1,2,4) |
| 84.38 | 1.1479 | 4.8 | (4,0,0) |
Energy Properties
Formation Energy/atom
-0.70683
eV/atom
Energy/atom
-8.22691
eV/atom
Energy above Hull
0.0003
eV/atom
Uncorrected Energy
-51.5312
eV/atom
Volume/atom
15.64
ų
c/a Ratio
1.2131
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
259.644
GPa
GVRH
90.679
GPa
Young's Modulus E
243.670
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.863
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.729
Lame λ
199.191
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Pt · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30850
Reference Citation
The crystal structure and related material properties of TaPt3 were obtained from the Materials Project database (MP-ID: mp-30850, 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_TaPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59164941
_cell_length_b 4.89359383
_cell_length_c 5.57011528
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPt3
_chemical_formula_sum 'Ta2 Pt6'
_cell_volume 125.15863673
_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 0.75000000 0.34011807 0.75000000 1.0
Ta Ta1 1 0.25000000 0.65988193 0.25000000 1.0
Pt Pt2 1 0.25000000 0.16602583 0.50012065 1.0
Pt Pt3 1 0.75000000 0.83397417 0.49987935 1.0
Pt Pt4 1 0.25000000 0.16602583 0.99987935 1.0
Pt Pt5 1 0.75000000 0.83397417 0.00012065 1.0
Pt Pt6 1 0.25000000 0.65830054 0.75000000 1.0
Pt Pt7 1 0.75000000 0.34169846 0.25000000 1.0
