Basic Information
Formula
Ti3Pt5
MP-ID
mp-30851
Elements
2
Sites
16
Density
15.0729
g/cm³
Volume
246.56
ų
Cell a
5.4534
Å
Cell b
7.3869
Å
Cell c
7.3869
Å
α Angle
67.65
°
β Angle
68.34
°
γ Angle
68.34
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.12 | 5.4975 | 2.8 | (0,1,1) |
| 18.16 | 4.8855 | 5.3 | (1,0,0) |
| 21.61 | 4.1121 | 8.0 | (0,1,-1) |
| 25.43 | 3.5029 | 76.5 | (1,0,-1) |
| 27.08 | 3.2928 | 22.6 | (0,2,0) |
| 28.37 | 3.1460 | 27.7 | (1,1,-1) |
| 29.36 | 3.0419 | 7.9 | (1,-1,-1) |
| 29.36 | 3.0419 | 7.9 | (1,2,2) |
| 32.58 | 2.7487 | 6.2 | (0,2,2) |
| 32.85 | 2.7267 | 5.7 | (2,1,1) |
| 35.64 | 2.5193 | 9.6 | (2,1,0) |
| 36.75 | 2.4455 | 14.4 | (1,0,-2) |
| 36.79 | 2.4427 | 4.8 | (2,0,0) |
| 36.79 | 2.4427 | 4.8 | (2,2,2) |
| 38.27 | 2.3520 | 10.8 | (1,-1,-2) |
| 38.27 | 2.3520 | 10.8 | (1,3,2) |
| 39.43 | 2.2852 | 90.5 | (0,1,3) |
| 39.43 | 2.2852 | 90.5 | (0,3,1) |
| 39.66 | 2.2725 | 92.3 | (2,2,0) |
| 39.66 | 2.2725 | 92.3 | (2,0,2) |
| 40.31 | 2.2373 | 11.9 | (1,1,-2) |
| 40.31 | 2.2373 | 11.9 | (1,-2,1) |
| 42.77 | 2.1141 | 2.3 | (2,0,-1) |
| 42.77 | 2.1141 | 7.0 | (2,-1,0) |
Energy Properties
Formation Energy/atom
-1.02652
eV/atom
Energy/atom
-38.05800
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.0580
eV/atom
Volume/atom
15.41
ų
c/a Ratio
1.3546
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
202.970
GPa
GVRH
73.603
GPa
Young's Modulus E
196.997
GPa
Poisson Ratio ν
0.338
Pugh Ratio K/G
2.758
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.545
Lame λ
153.901
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.679
Family
Binary Alloy
Matrix Element
Pt · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30851
Reference Citation
The crystal structure and related material properties of Ti3Pt5 were obtained from the Materials Project database (MP-ID: mp-30851, 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_Ti3Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45340013
_cell_length_b 7.38688792
_cell_length_c 7.38688773
_cell_angle_alpha 67.65194399
_cell_angle_beta 68.33822143
_cell_angle_gamma 68.33821103
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Pt5
_chemical_formula_sum 'Ti6 Pt10'
_cell_volume 246.55876691
_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
Ti Ti0 1 0.14643976 0.64533954 0.64533954 1.0
Ti Ti1 1 0.43711783 0.85466046 0.85466046 1.0
Ti Ti2 1 0.85356024 0.35466046 0.35466046 1.0
Ti Ti3 1 0.56288217 0.14533954 0.14533954 1.0
Ti Ti4 1 -0.00000000 0.25000000 0.75000000 1.0
Ti Ti5 1 -0.00000000 0.75000000 0.25000000 1.0
Pt Pt6 1 0.10852909 0.10295973 0.10295973 1.0
Pt Pt7 1 0.31444556 0.39704027 0.39704027 1.0
Pt Pt8 1 0.89147091 0.89704027 0.89704027 1.0
Pt Pt9 1 0.68555544 0.60295973 0.60295973 1.0
Pt Pt10 1 0.75715340 0.49284660 0.99284660 1.0
Pt Pt11 1 0.24284660 0.00715340 0.50715340 1.0
Pt Pt12 1 0.24284660 0.50715340 0.00715340 1.0
Pt Pt13 1 0.75715340 0.99284660 0.49284660 1.0
Pt Pt14 1 0.50000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.50000000 0.25000000 0.75000000 1.0
