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HgI3

Traditional Materials TRA

MP-ID: mp-973601 · Space group: I4/mmm (#139)

Basic Information

Formula
HgI3
MP-ID
mp-973601
Elements
2
Sites
4
Density
5.5935
g/cm³
Volume
172.57
ų
Cell a
9.0473
Å
Cell b
9.0473
Å
Cell c
9.0473
Å
α Angle
151.10
°
β Angle
151.10
°
γ Angle
41.33
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
10.45 8.4653 3.8 (1,1,-1)
20.36 4.3626 3.9 (1,0,0)
20.99 4.2326 60.2 (2,2,-2)
25.26 3.5256 2.4 (2,1,-1)
29.91 2.9872 100.0 (1,1,0)
33.07 2.7089 1.3 (3,2,-2)
35.21 2.5488 1.1 (2,2,-1)
39.94 2.2575 22.9 (1,-1,1)
42.73 2.1163 9.4 (4,4,-4)
42.77 2.1143 37.7 (3,3,-2)
45.23 2.0050 1.2 (1,0,1)
45.54 1.9919 31.4 (3,1,-1)
47.84 1.9012 1.0 (2,1,0)
57.76 1.5963 7.7 (0,0,2)
59.91 1.5440 13.8 (5,3,-3)
62.05 1.4958 12.5 (5,5,-4)
62.15 1.4936 12.4 (2,2,0)
66.24 1.4109 2.6 (6,6,-6)
66.40 1.4079 20.4 (2,0,1)
74.45 1.2744 7.4 (4,4,-2)
74.48 1.2740 14.7 (4,2,-1)
80.23 1.1964 6.1 (7,5,-5)
85.95 1.1309 5.2 (7,7,-6)
86.15 1.1288 2.6 (2,-2,2)
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Energy Properties

Formation Energy/atom
-0.27127
eV/atom
Energy/atom
-1.49169
eV/atom
Energy above Hull
0.1522
eV/atom
Uncorrected Energy
-1.2074
eV/atom
Volume/atom
43.14
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.540
Family
Binary Alloy
Matrix Element
I · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973601
Reference Citation

The crystal structure and related material properties of HgI3 were obtained from the Materials Project database (MP-ID: mp-973601, 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_HgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04730502
_cell_length_b   9.04730502
_cell_length_c   9.04730502
_cell_angle_alpha   151.10122458
_cell_angle_beta   151.10122458
_cell_angle_gamma   41.32728803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI3
_chemical_formula_sum   'Hg1 I3'
_cell_volume   172.57051054
_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
  Hg  Hg0  1  0.00000000  0.00000000  0.00000000  1.0
  I  I1  1  0.75000000  0.25000000  0.50000000  1.0
  I  I2  1  0.25000000  0.75000000  0.50000000  1.0
  I  I3  1  0.50000000  0.50000000  0.00000000  1.0
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