TiF3

Traditional Materials TRA

MP-ID: mp-634867 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

TiF3

MP-ID

mp-634867

Elements

Sites

Density

4.7842

g/cm³

Volume

36.40

Å³

Cell a

4.2269

Cell b

4.2269

Cell c

2.6070

α Angle

74.63

β Angle

74.63

γ Angle

115.70

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
24.88	3.5787	24.3	(1,-1,0)
26.01	3.4254	43.2	(1,0,0)
36.83	2.4401	100.0	(1,0,1)
39.88	2.2606	1.1	(0,0,1)
43.65	2.0735	29.2	(1,1,1)
44.52	2.0353	9.9	(2,-1,0)
46.56	1.9506	4.3	(1,1,0)
47.58	1.9112	43.9	(1,-1,1)
51.04	1.7893	42.2	(2,-2,0)
52.07	1.7565	32.3	(2,-1,1)
53.50	1.7127	71.2	(2,0,0)
57.87	1.5934	22.3	(1,0,-1)
63.64	1.4622	16.0	(2,1,1)
69.37	1.3547	11.9	(3,-1,1)
69.74	1.3484	11.6	(2,-1,-1)
70.01	1.3439	2.6	(3,-2,0)
71.56	1.3186	2.5	(3,-1,0)
72.89	1.2978	1.2	(1,1,2)
74.11	1.2794	2.2	(2,1,0)
75.02	1.2661	9.1	(3,0,1)
75.91	1.2535	8.8	(3,-2,1)
76.30	1.2480	2.1	(1,0,2)
78.38	1.2201	18.0	(2,0,2)
79.25	1.2088	3.8	(1,1,-1)

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Energy Properties

Formation Energy/atom

-2.40222

eV/atom

Energy/atom

-5.81203

eV/atom

Energy above Hull

1.2668

eV/atom

Uncorrected Energy

-5.4655

eV/atom

Volume/atom

9.10

Å³

c/a Ratio

0.6168

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

F · 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

0.521

Family

Binary Alloy

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (5)

aaadnsjm aaaduohz aaadwtyi aaaetucn aaafisnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634867

Reference Citation

The crystal structure and related material properties of TiF3 were obtained from the Materials Project database (MP-ID: mp-634867, 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_TiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22690131
_cell_length_b   4.22690131
_cell_length_c   2.60701874
_cell_angle_alpha   74.62955861
_cell_angle_beta   74.62955861
_cell_angle_gamma   115.69530086
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiF3
_chemical_formula_sum   'Ti1 F3'
_cell_volume   36.39613396
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  F  F1  1  0.00000000  0.50000000  0.50000000  1.0
  F  F2  1  0.50000000  0.00000000  0.50000000  1.0
  F  F3  1  0.50000000  0.50000000  0.50000000  1.0

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