TiCo3

Traditional Materials TRA

MP-ID: mp-1079863 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TiCo3

MP-ID

mp-1079863

Elements

Sites

Density

8.0074

g/cm³

Volume

93.18

Å³

Cell a

4.2386

Cell b

5.0372

Cell c

5.0386

α Angle

119.98

β Angle

90.00

γ Angle

90.00

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 22)

2θ	d (Å)	I	hkl
20.35	4.3644	2.2	(0,0,0,1)
20.35	4.3632	2.2	(0,1,-1,0)
20.36	4.3625	2.2	(0,1,-1,-1)
41.38	2.1822	24.2	(0,0,0,2)
41.39	2.1816	24.4	(0,2,-2,0)
41.39	2.1813	24.5	(0,2,-2,-2)
42.66	2.1193	89.4	(2,0,-2,0)
46.83	1.9402	100.0	(1,0,-1,2)
46.84	1.9397	99.6	(1,2,-3,0)
46.84	1.9395	99.4	(1,2,-3,-2)
60.94	1.5203	14.0	(2,0,-2,2)
60.95	1.5201	14.1	(2,2,-4,0)
60.95	1.5200	14.2	(2,2,-4,-2)
75.46	1.2598	14.0	(0,2,-2,2)
75.47	1.2596	14.0	(0,2,-2,-4)
75.50	1.2593	14.0	(0,4,-4,-2)
81.09	1.1860	17.3	(3,0,-3,2)
81.10	1.1859	17.3	(3,2,-5,0)
81.10	1.1858	17.2	(3,2,-5,-2)
89.91	1.0911	2.2	(0,0,0,4)
89.94	1.0908	2.2	(0,4,-4,0)
89.96	1.0906	2.2	(0,4,-4,-4)

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Energy Properties

Formation Energy/atom

-0.11212

eV/atom

Energy/atom

-13.27223

eV/atom

Energy above Hull

0.0914

eV/atom

Uncorrected Energy

-13.2722

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

1.1888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3864

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.068540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 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

0.870

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadopxr aaadwadr aaaemtii aaaeqmlv aaafbnav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079863

Reference Citation

The crystal structure and related material properties of TiCo3 were obtained from the Materials Project database (MP-ID: mp-1079863, 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_TiCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23854778
_cell_length_b   5.03718555
_cell_length_c   5.03856952
_cell_angle_alpha   119.98045034
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo3
_chemical_formula_sum   'Ti2 Co6'
_cell_volume   93.18123013
_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  0.75000000  0.66673893  0.33370477  1.0
  Ti  Ti1  1  0.25000000  0.33326782  0.66633314  1.0
  Co  Co2  1  0.75000000  0.16167155  0.32348789  1.0
  Co  Co3  1  0.75000000  0.16185917  0.83841833  1.0
  Co  Co4  1  0.75000000  0.67651976  0.83846244  1.0
  Co  Co5  1  0.25000000  0.83834450  0.67650390  1.0
  Co  Co6  1  0.25000000  0.83815457  0.16157754  1.0
  Co  Co7  1  0.25000000  0.32344370  0.16151198  1.0

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