TiPt3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972220 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TiPt3

MP-ID

mp-972220

Elements

Sites

Density

17.4031

g/cm³

Volume

120.82

Å³

Cell a

5.5737

Cell b

5.5737

Cell c

4.4908

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.38	4.8270	13.4	(1,0,-1,0)
18.38	4.8270	6.7	(0,1,-1,0)
27.12	3.2879	53.1	(1,0,-1,1)
32.12	2.7868	7.6	(2,-1,-1,0)
32.12	2.7868	7.6	(1,1,-2,0)
32.12	2.7868	7.6	(1,-2,1,0)
37.26	2.4135	24.1	(2,0,-2,0)
37.26	2.4135	24.1	(2,-2,0,0)
37.26	2.4135	24.1	(0,2,-2,0)
40.16	2.2454	78.3	(0,0,0,2)
42.52	2.1259	100.0	(2,0,-2,1)
42.52	2.1259	100.0	(2,-2,0,1)
42.52	2.1259	100.0	(0,2,-2,1)
44.50	2.0359	4.6	(1,0,-1,2)
49.99	1.8244	1.3	(3,-1,-2,0)
49.99	1.8244	2.0	(2,-3,1,0)
52.32	1.7485	4.1	(2,-1,-1,2)
52.32	1.7485	8.2	(1,1,-2,2)
54.27	1.6903	2.7	(3,-1,-2,1)
54.27	1.6903	5.4	(3,-2,-1,1)
54.27	1.6903	5.4	(2,-3,1,1)
54.27	1.6903	2.7	(1,-3,2,1)
55.93	1.6440	30.0	(2,0,-2,2)
55.93	1.6439	15.0	(0,2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.91378

eV/atom

Energy/atom

-42.76401

eV/atom

Energy above Hull

0.0138

eV/atom

Uncorrected Energy

-42.7640

eV/atom

Volume/atom

15.10

Å³

c/a Ratio

0.8057

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

233.898

GPa

G_VRH

90.295

GPa

Young's Modulus E

240.001

GPa

Poisson Ratio ν

0.329

Pugh Ratio K/G

2.590

Vickers Hardness Est.

6.151

GPa

Ductility

Brittle

Anisotropy

0.357

Lame λ

173.701

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.712

Family

Binary Alloy

Matrix Element

Pt · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3570

Homogeneous Poisson ν

0.3290

Debye Temperature

307.5

Sound Velocity

2,553.8

m/s

Homogeneity

0.3290

Related Tasks

Related computation task IDs (5)

aaadobyu aaadvsnt aaaekyah aaaeqfep aaafbcdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972220

Reference Citation

The crystal structure and related material properties of TiPt3 were obtained from the Materials Project database (MP-ID: mp-972220, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57368108
_cell_length_b   5.57367879
_cell_length_c   4.49078659
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt3
_chemical_formula_sum   'Ti2 Pt6'
_cell_volume   120.81951682
_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  0.33333300  0.66666600  0.74999900  1.0
  Ti  Ti1  1  0.66666600  0.33333300  0.24999900  1.0
  Pt  Pt2  1  0.16720780  0.33441559  0.24999900  1.0
  Pt  Pt3  1  0.66558541  0.83279520  0.24999900  1.0
  Pt  Pt4  1  0.16720880  0.83279520  0.24999900  1.0
  Pt  Pt5  1  0.83279220  0.66558541  0.74999900  1.0
  Pt  Pt6  1  0.33441559  0.16720880  0.74999900  1.0
  Pt  Pt7  1  0.83279220  0.16720880  0.74999900  1.0

Get direct link