TiPt

Traditional Materials TRA

MP-ID: mp-998949 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

TiPt

MP-ID

mp-998949

Elements

Sites

Density

13.0632

g/cm³

Volume

61.77

Å³

Cell a

4.6003

Cell b

2.7682

Cell c

4.8503

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
18.29	4.8503	13.9	(0,0,1)
26.71	3.3378	59.3	(1,0,1)
32.34	2.7682	22.0	(0,1,0)
37.07	2.4252	22.4	(0,0,2)
37.41	2.4042	11.2	(0,1,1)
39.16	2.3002	36.3	(2,0,0)
42.12	2.1453	27.7	(1,0,2)
42.42	2.1307	100.0	(1,1,1)
43.55	2.0783	3.2	(2,0,1)
50.00	1.8241	6.4	(0,1,2)
51.67	1.7691	12.6	(2,1,0)
54.08	1.6957	12.0	(1,1,2)
55.02	1.6689	14.2	(2,0,2)
55.27	1.6620	7.2	(2,1,1)
56.96	1.6168	4.3	(0,0,3)
63.64	1.4621	5.8	(3,0,1)
65.28	1.4292	6.0	(2,1,2)
67.04	1.3961	12.0	(0,1,3)
67.70	1.3841	7.2	(0,2,0)
70.49	1.3359	4.5	(1,1,3)
71.30	1.3227	4.5	(2,0,3)
73.00	1.2961	5.4	(3,0,2)
73.21	1.2928	19.7	(3,1,1)
74.17	1.2785	7.6	(1,2,1)

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Energy Properties

Formation Energy/atom

-1.00370

eV/atom

Energy/atom

-33.21643

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2164

eV/atom

Volume/atom

15.44

Å³

c/a Ratio

1.0544

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

190.385

GPa

G_VRH

105.968

GPa

Young's Modulus E

268.153

GPa

Poisson Ratio ν

0.265

Pugh Ratio K/G

1.797

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.177

Lame λ

119.740

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaacislr aaadsewd aaaeldyw aaaeumld aaafbwdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998949

Reference Citation

The crystal structure and related material properties of TiPt were obtained from the Materials Project database (MP-ID: mp-998949, 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_TiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60029319
_cell_length_b   2.76817254
_cell_length_c   4.85030699
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt
_chemical_formula_sum   'Ti2 Pt2'
_cell_volume   61.76577496
_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  0.25000000  0.50000000  0.69877908  1.0
  Ti  Ti1  1  0.75000000  0.50000000  0.30122092  1.0
  Pt  Pt2  1  0.25000000  -0.00000000  0.18780749  1.0
  Pt  Pt3  1  0.75000000  -0.00000000  0.81219251  1.0

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