Co3I

Traditional Materials TRA

MP-ID: mp-1183756 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Co3I

MP-ID

mp-1183756

Elements

Sites

Density

7.3640

g/cm³

Volume

136.97

Å³

Cell a

6.3901

Cell b

6.3901

Cell c

3.8732

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
16.02	5.5340	3.5	(1,0,-1,0)
16.02	5.5340	1.8	(1,-1,0,0)
27.92	3.1950	22.2	(2,-1,-1,0)
28.12	3.1732	20.8	(1,0,-1,1)
28.12	3.1732	10.4	(1,-1,0,1)
32.35	2.7670	17.8	(2,0,-2,0)
32.35	2.7670	8.9	(2,-2,0,0)
40.05	2.2515	100.0	(2,0,-2,1)
43.26	2.0917	21.5	(3,-1,-2,0)
46.92	1.9366	18.1	(0,0,0,2)
55.15	1.6654	9.4	(3,0,-3,1)
55.15	1.6654	4.7	(3,-3,0,1)
55.48	1.6561	6.5	(2,-1,-1,2)
57.71	1.5975	3.8	(2,2,-4,0)
57.71	1.5975	7.6	(4,-2,-2,0)
58.14	1.5866	9.3	(2,0,-2,2)
60.30	1.5349	1.2	(4,-1,-3,0)
65.40	1.4269	7.2	(3,1,-4,1)
65.40	1.4269	7.2	(4,-1,-3,1)
65.41	1.4269	7.2	(4,-3,-1,1)
65.71	1.4210	7.8	(3,-1,-2,2)
65.71	1.4210	3.9	(3,-2,-1,2)
67.73	1.3835	1.8	(4,0,-4,0)
72.56	1.3029	2.9	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.56864

eV/atom

Energy/atom

-5.16243

eV/atom

Energy above Hull

0.6593

eV/atom

Uncorrected Energy

-5.0677

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

0.6061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.5854

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.077280

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

0.606

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadocek aaadvwbk aaaecbtw aaaeqcgp aaafbecy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183756

Reference Citation

The crystal structure and related material properties of Co3I were obtained from the Materials Project database (MP-ID: mp-1183756, 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_Co3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39008307
_cell_length_b   6.39008307
_cell_length_c   3.87323300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3I
_chemical_formula_sum   'Co6 I2'
_cell_volume   136.96742937
_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
  Co  Co0  1  0.12694500  0.25388900  0.25000000  1.0
  Co  Co1  1  0.74611100  0.87305500  0.25000000  1.0
  Co  Co2  1  0.12694500  0.87305500  0.25000000  1.0
  Co  Co3  1  0.87305500  0.74611100  0.75000000  1.0
  Co  Co4  1  0.25388900  0.12694500  0.75000000  1.0
  Co  Co5  1  0.87305500  0.12694500  0.75000000  1.0
  I  I6  1  0.33333300  0.66666700  0.75000000  1.0
  I  I7  1  0.66666700  0.33333300  0.25000000  1.0

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