Basic Information
Formula
TaPt2
MP-ID
mp-30849
Elements
2
Sites
6
Density
19.5666
g/cm³
Volume
96.94
ų
Cell a
4.7696
Å
Cell b
4.8165
Å
Cell c
4.8585
Å
α Angle
119.71
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 37.01 | 2.4291 | 1.1 | (0,1,1) |
| 37.01 | 2.4291 | 1.1 | (0,1,-2) |
| 37.34 | 2.4082 | 30.9 | (0,2,-1) |
| 37.72 | 2.3848 | 34.3 | (2,0,0) |
| 41.73 | 2.1646 | 100.0 | (1,1,1) |
| 42.03 | 2.1497 | 6.0 | (1,2,-1) |
| 53.87 | 1.7018 | 1.5 | (2,1,1) |
| 54.12 | 1.6945 | 21.5 | (2,2,-1) |
| 66.47 | 1.4066 | 6.5 | (0,0,3) |
| 67.13 | 1.3944 | 1.6 | (0,3,0) |
| 67.13 | 1.3944 | 1.6 | (0,3,-3) |
| 70.34 | 1.3384 | 8.3 | (1,3,0) |
| 70.34 | 1.3384 | 8.3 | (1,3,-3) |
| 70.83 | 1.3303 | 21.3 | (3,1,1) |
| 71.05 | 1.3268 | 1.3 | (3,2,-1) |
| 78.80 | 1.2146 | 3.6 | (0,2,2) |
| 78.80 | 1.2146 | 3.6 | (0,2,-4) |
| 79.04 | 1.2115 | 8.1 | (2,0,3) |
| 79.62 | 1.2041 | 2.3 | (0,4,-2) |
| 79.65 | 1.2037 | 2.0 | (2,3,0) |
| 79.65 | 1.2037 | 2.0 | (2,3,-3) |
| 80.56 | 1.1924 | 3.9 | (4,0,0) |
| 82.65 | 1.1675 | 3.0 | (1,4,-2) |
Energy Properties
Formation Energy/atom
-0.74377
eV/atom
Energy/atom
-8.74683
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-51.3414
eV/atom
Volume/atom
16.16
ų
c/a Ratio
1.0186
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
243.933
GPa
GVRH
75.583
GPa
Young's Modulus E
205.522
GPa
Poisson Ratio ν
0.360
Pugh Ratio K/G
3.227
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.750
Lame λ
193.544
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Pt · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30849
Reference Citation
The crystal structure and related material properties of TaPt2 were obtained from the Materials Project database (MP-ID: mp-30849, 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_TaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76960917
_cell_length_b 4.81644878
_cell_length_c 4.85851745
_cell_angle_alpha 119.71397248
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPt2
_chemical_formula_sum 'Ta2 Pt4'
_cell_volume 96.93679629
_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 0.23085608 0.00000000 1.0
Ta Ta1 1 0.25000000 0.76914392 -0.00000000 1.0
Pt Pt2 1 0.25000000 0.11977633 0.67567473 1.0
Pt Pt3 1 0.75000000 0.88022367 0.32432527 1.0
Pt Pt4 1 0.75000000 0.55589940 0.67567473 1.0
Pt Pt5 1 0.25000000 0.44410060 0.32432527 1.0
