TiI

Traditional Materials TRA

MP-ID: mp-980194 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

TiI

MP-ID

mp-980194

Elements

Sites

Density

5.6919

g/cm³

Volume

101.97

Å³

Cell a

3.5629

Cell b

3.5629

Cell c

9.2759

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
19.14	4.6380	49.6	(0,0,0,2)
28.94	3.0855	48.5	(1,0,-1,0)
30.53	2.9278	39.7	(1,-1,0,1)
30.53	2.9278	79.3	(1,0,-1,1)
34.93	2.5690	16.4	(1,0,-1,2)
38.83	2.3190	20.4	(0,0,0,4)
41.34	2.1841	100.0	(1,0,-1,3)
49.15	1.8538	5.1	(1,-1,0,4)
49.15	1.8538	10.2	(1,0,-1,4)
51.28	1.7814	24.9	(2,-1,-1,0)
51.28	1.7814	12.4	(1,1,-2,0)
55.24	1.6630	11.9	(2,-1,-1,2)
55.24	1.6630	5.9	(1,1,-2,2)
58.01	1.5899	8.6	(1,0,-1,5)
59.82	1.5460	5.8	(0,0,0,6)
59.96	1.5428	5.7	(2,0,-2,0)
60.87	1.5219	5.4	(2,-2,0,1)
60.87	1.5219	10.7	(2,0,-2,1)
63.55	1.4639	2.0	(2,0,-2,2)
66.15	1.4127	16.3	(2,-1,-1,4)
66.15	1.4127	8.1	(1,1,-2,4)
67.80	1.3822	5.9	(1,0,-1,6)
67.90	1.3805	21.9	(2,0,-2,3)
73.77	1.2845	4.4	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.08013

eV/atom

Energy/atom

-4.78988

eV/atom

Energy above Hull

0.6459

eV/atom

Uncorrected Energy

-4.6004

eV/atom

Volume/atom

25.49

Å³

c/a Ratio

2.6035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9219

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018850

μB/Å³

Elastic Properties

Elastic data not available

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

0.509

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaaddjtp aaadmeqm aaadvzjw aaaeskwy aaafbras

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980194

Reference Citation

The crystal structure and related material properties of TiI were obtained from the Materials Project database (MP-ID: mp-980194, 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_TiI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56288035
_cell_length_b   3.56288035
_cell_length_c   9.27591700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiI
_chemical_formula_sum   'Ti2 I2'
_cell_volume   101.97411241
_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  0.66666700  0.33333300  0.83822900  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.33822900  1.0
  I  I2  1  0.66666700  0.33333300  0.53677000  1.0
  I  I3  1  0.33333300  0.66666700  0.03677000  1.0

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