HfTi3

Traditional Materials TRA

MP-ID: mp-1184672 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfTi3

MP-ID

mp-1184672

Elements

Sites

Density

7.2025

g/cm³

Volume

148.52

Å³

Cell a

6.0242

Cell b

6.0242

Cell c

4.7254

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
17.00	5.2171	17.6	(1,0,-1,0)
25.43	3.5023	53.8	(1,0,-1,1)
29.66	3.0121	23.4	(2,-1,-1,0)
34.38	2.6086	24.6	(2,0,-2,0)
38.09	2.3627	24.7	(0,0,0,2)
39.46	2.2837	100.0	(2,0,-2,1)
41.98	2.1523	4.0	(1,0,-1,2)
46.03	1.9719	5.0	(3,-1,-2,0)
49.00	1.8590	12.5	(2,-1,-1,2)
50.13	1.8198	15.7	(3,-1,-2,1)
52.24	1.7512	14.3	(2,0,-2,2)
52.63	1.7391	5.0	(3,0,-3,0)
61.22	1.5139	4.3	(3,-1,-2,2)
61.49	1.5079	5.1	(1,0,-1,3)
61.58	1.5061	17.0	(4,-2,-2,0)
64.39	1.4470	1.2	(4,-1,-3,0)
66.79	1.4006	5.1	(3,0,-3,2)
67.72	1.3836	7.9	(4,-1,-3,1)
69.74	1.3484	17.5	(2,0,-2,3)
72.47	1.3043	2.6	(4,0,-4,0)
74.75	1.2700	18.8	(4,-2,-2,2)
75.64	1.2573	13.6	(4,0,-4,1)
77.33	1.2340	1.0	(4,-1,-3,2)
77.57	1.2307	4.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.02859

eV/atom

Energy/atom

-20.96258

eV/atom

Energy above Hull

0.0286

eV/atom

Uncorrected Energy

-20.9626

eV/atom

Volume/atom

18.56

Å³

c/a Ratio

0.7844

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

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

0.867

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Related Tasks

Related computation task IDs (5)

aaadodxr aaadvqms aaaekvzs aaaeqfgl aaafbaye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184672

Reference Citation

The crystal structure and related material properties of HfTi3 were obtained from the Materials Project database (MP-ID: mp-1184672, 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_HfTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02423773
_cell_length_b   6.02423773
_cell_length_c   4.72538323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi3
_chemical_formula_sum   'Hf2 Ti6'
_cell_volume   148.51553069
_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
  Hf  Hf0  1  0.33333300  0.66666700  0.75000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.25000000  1.0
  Ti  Ti2  1  0.16143697  0.32287493  0.25000000  1.0
  Ti  Ti3  1  0.67712507  0.83856303  0.25000000  1.0
  Ti  Ti4  1  0.16143697  0.83856303  0.25000000  1.0
  Ti  Ti5  1  0.83856303  0.67712507  0.75000000  1.0
  Ti  Ti6  1  0.32287493  0.16143697  0.75000000  1.0
  Ti  Ti7  1  0.83856303  0.16143697  0.75000000  1.0

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