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MgI3

Traditional Materials TRA

MP-ID: mp-1185906 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MgI3
MP-ID
mp-1185906
Elements
2
Sites
8
Density
3.2654
g/cm³
Volume
411.92
ų
Cell a
11.6794
Å
Cell b
11.6794
Å
Cell c
3.4869
Å
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
Hexagonal P
Stability
No
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
8.74 10.1147 62.6 (1,0,-1,0)
17.54 5.0573 58.5 (2,0,-2,0)
23.27 3.8230 100.0 (3,-1,-2,0)
26.44 3.3716 22.1 (3,0,-3,0)
27.05 3.2965 48.0 (1,0,-1,1)
30.62 2.9199 2.0 (4,-2,-2,0)
30.62 2.9199 1.0 (2,-4,2,0)
31.16 2.8707 52.7 (2,0,-2,1)
31.90 2.8053 3.6 (3,1,-4,0)
31.90 2.8053 18.2 (4,-1,-3,0)
34.82 2.5763 5.2 (3,-1,-2,1)
35.50 2.5287 2.7 (4,0,-4,0)
35.50 2.5287 5.4 (4,-4,0,0)
37.09 2.4238 72.3 (3,0,-3,1)
38.81 2.3205 3.1 (3,2,-5,0)
38.81 2.3205 6.2 (5,-2,-3,0)
41.31 2.1858 11.6 (4,-1,-3,1)
41.31 2.1858 11.6 (4,-3,-1,1)
44.25 2.0471 1.9 (4,0,-4,1)
44.80 2.0229 9.5 (5,0,-5,0)
44.80 2.0229 4.7 (5,-5,0,0)
46.66 1.9466 9.1 (3,3,-6,0)
46.66 1.9466 18.2 (6,-3,-3,0)
47.04 1.9318 31.3 (5,-2,-3,1)
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Energy Properties

Formation Energy/atom
-0.87101
eV/atom
Energy/atom
-2.42164
eV/atom
Energy above Hull
0.1068
eV/atom
Uncorrected Energy
-20.1233
eV/atom
Volume/atom
51.49
ų
c/a Ratio
0.2986

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.7393
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001790
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.650
Family
Binary Alloy
Matrix Element
I · 0.750

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185906
Reference Citation

The crystal structure and related material properties of MgI3 were obtained from the Materials Project database (MP-ID: mp-1185906, 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_MgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.67942526
_cell_length_b   11.67942449
_cell_length_c   3.48693275
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgI3
_chemical_formula_sum   'Mg2 I6'
_cell_volume   411.92405771
_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
  Mg  Mg0  1  0.66666700  0.33333300  0.24999900  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.75000000  1.0
  I  I2  1  0.21683161  0.43366521  0.24999900  1.0
  I  I3  1  0.21683261  0.78316739  0.24999900  1.0
  I  I4  1  0.56633379  0.78316739  0.24999900  1.0
  I  I5  1  0.43366621  0.21683161  0.75000000  1.0
  I  I6  1  0.78316739  0.21683161  0.75000000  1.0
  I  I7  1  0.78316839  0.56633479  0.75000000  1.0
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