ZrTi3

Traditional Materials TRA

MP-ID: mp-1183046 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZrTi3

MP-ID

mp-1183046

Elements

Sites

Density

5.1626

g/cm³

Volume

151.06

Å³

Cell a

6.0574

Cell b

6.0574

Cell c

4.7540

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
16.90	5.2458	2.5	(1,0,-1,0)
25.28	3.5227	14.7	(1,0,-1,1)
29.49	3.0287	5.7	(2,-1,-1,0)
34.19	2.6229	16.6	(2,0,-2,0)
34.19	2.6229	8.3	(2,-2,0,0)
37.85	2.3770	24.9	(0,0,0,2)
39.23	2.2966	100.0	(2,0,-2,1)
45.76	1.9827	2.0	(3,-1,-2,0)
48.70	1.8699	3.0	(2,-1,-1,2)
49.83	1.8300	2.8	(3,-1,-2,1)
51.91	1.7613	14.0	(2,0,-2,2)
52.32	1.7486	1.1	(3,0,-3,0)
60.84	1.5226	1.7	(3,-1,-2,2)
61.09	1.5170	1.3	(1,0,-1,3)
61.21	1.5143	16.2	(4,-2,-2,0)
67.30	1.3912	1.4	(4,-1,-3,1)
69.28	1.3563	16.5	(2,0,-2,3)
72.01	1.3115	1.6	(4,0,-4,0)
74.26	1.2772	17.5	(4,-2,-2,2)
75.15	1.2642	12.6	(4,0,-4,1)
80.88	1.1885	2.3	(0,0,0,4)
82.72	1.1667	1.7	(5,-2,-3,1)
84.35	1.1483	2.0	(4,0,-4,2)
84.35	1.1483	1.0	(4,-4,0,2)

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Energy Properties

Formation Energy/atom

0.04051

eV/atom

Energy/atom

-15.35026

eV/atom

Energy above Hull

0.0405

eV/atom

Uncorrected Energy

-15.3503

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

0.7848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 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

0.904

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Related Tasks

Related computation task IDs (5)

aaadohjw aaadunte aaaelthx aaaeqeaf aaafbejy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183046

Reference Citation

The crystal structure and related material properties of ZrTi3 were obtained from the Materials Project database (MP-ID: mp-1183046, 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…

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Raw CIF Data

# generated using pymatgen
data_ZrTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05734567
_cell_length_b   6.05734567
_cell_length_c   4.75397534
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999703
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi3
_chemical_formula_sum   'Zr2 Ti6'
_cell_volume   151.06097551
_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
  Zr  Zr0  1  0.33333300  0.66666700  0.75000000  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.25000000  1.0
  Ti  Ti2  1  0.16037327  0.32074554  0.25000000  1.0
  Ti  Ti3  1  0.67925446  0.83962673  0.25000000  1.0
  Ti  Ti4  1  0.16037327  0.83962673  0.25000000  1.0
  Ti  Ti5  1  0.83962673  0.67925446  0.75000000  1.0
  Ti  Ti6  1  0.32074554  0.16037327  0.75000000  1.0
  Ti  Ti7  1  0.83962673  0.16037327  0.75000000  1.0

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