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CoI2

Traditional Materials TRA

MP-ID: mp-569610 · Space group: P-3m1 (#164)

Basic Information

Formula
CoI2
MP-ID
mp-569610
Elements
2
Sites
3
Density
5.9681
g/cm³
Volume
87.02
ų
Cell a
3.8918
Å
Cell b
3.8918
Å
Cell c
6.6340
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.35 6.6340 40.1 (0,0,0,1)
26.45 3.3704 2.8 (1,-1,0,0)
26.45 3.3704 5.6 (1,0,-1,0)
26.88 3.3170 20.6 (0,0,0,2)
29.73 3.0048 100.0 (1,0,-1,1)
29.73 3.0048 50.0 (0,1,-1,1)
38.06 2.3641 40.6 (1,0,-1,2)
38.06 2.3641 20.3 (0,1,-1,2)
46.68 1.9459 14.5 (2,-1,-1,0)
46.68 1.9459 14.5 (1,-2,1,0)
46.68 1.9459 14.5 (1,1,-2,0)
48.77 1.8672 2.8 (2,-1,-1,1)
48.77 1.8672 5.6 (1,1,-2,1)
49.29 1.8489 38.6 (1,0,-1,3)
54.69 1.6784 11.4 (2,-1,-1,2)
54.69 1.6784 5.7 (1,1,-2,2)
55.40 1.6585 5.8 (0,0,0,4)
56.33 1.6333 16.0 (2,0,-2,1)
56.33 1.6333 8.0 (0,2,-2,1)
61.74 1.5024 9.4 (2,0,-2,2)
61.74 1.5024 4.7 (0,2,-2,2)
62.40 1.4881 7.5 (1,0,-1,4)
70.22 1.3404 8.8 (2,0,-2,3)
70.22 1.3404 4.4 (0,2,-2,3)
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Energy Properties

Formation Energy/atom
-0.24169
eV/atom
Energy/atom
-3.63550
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.9060
eV/atom
Volume/atom
29.01
ų
c/a Ratio
1.7046

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0068
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.011570
μB/ų

Elastic Properties

KVRH
2.998
GPa
GVRH
-11.963
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.251
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-40.644
Lame λ
10.973
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
I · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-569610
Reference Citation

The crystal structure and related material properties of CoI2 were obtained from the Materials Project database (MP-ID: mp-569610, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CoI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89176742
_cell_length_b   3.89176679
_cell_length_c   6.63402127
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoI2
_chemical_formula_sum   'Co1 I2'
_cell_volume   87.01640039
_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
  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0
  I  I1  1  0.33333300  0.66666700  0.22282614  1.0
  I  I2  1  0.66666700  0.33333300  0.77717386  1.0
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