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HgCl

Elasticity Data ELA

MP-ID: mp-22897 · Space group: I4/mmm (#139)

Basic Information

Formula
HgCl
MP-ID
mp-22897
Elements
2
Sites
4
Density
6.9210
g/cm³
Volume
113.27
ų
Cell a
4.5291
Å
Cell b
4.5291
Å
Cell c
6.3834
Å
α Angle
110.78
°
β Angle
110.78
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
21.20 4.1904 55.8 (0,1,0)
21.20 4.1904 55.8 (1,0,0)
27.86 3.2025 100.0 (1,1,-1)
31.31 2.8567 13.1 (1,0,1)
31.31 2.8567 4.4 (1,0,-2)
32.43 2.7610 28.6 (0,0,2)
39.81 2.2645 19.3 (0,2,-1)
39.81 2.2645 19.3 (2,0,-1)
43.27 2.0911 51.9 (1,1,1)
45.53 1.9922 12.4 (1,2,-1)
45.53 1.9922 20.7 (2,1,-1)
45.70 1.9853 8.2 (0,1,2)
45.70 1.9853 24.5 (1,0,2)
51.50 1.7746 1.2 (1,2,0)
51.50 1.7746 4.9 (1,-2,-1)
51.50 1.7746 3.7 (2,-1,-2)
52.25 1.7509 7.5 (0,2,1)
52.25 1.7509 7.5 (0,2,-3)
52.25 1.7509 14.9 (2,0,1)
57.56 1.6013 13.0 (2,2,-2)
62.05 1.4958 3.4 (0,3,-1)
62.05 1.4958 3.4 (3,0,-1)
62.18 1.4928 6.5 (1,2,1)
62.18 1.4928 9.8 (2,1,1)
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Energy Properties

Formation Energy/atom
-0.84731
eV/atom
Energy/atom
-1.92641
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.3814
eV/atom
Volume/atom
28.32
ų
c/a Ratio
1.4094

Electronic Properties

Metallic
Non-metal
Band Gap
2.735
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
11.790
GPa
GVRH
5.628
GPa
Young's Modulus E
14.566
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.095
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.559
Lame λ
8.038
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.5590
Homogeneous Poisson ν
0.2940
Debye Temperature
103.8
K
Sound Velocity
1,006.5
m/s
Homogeneity
0.2940

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22897
Reference Citation

The crystal structure and related material properties of HgCl were obtained from the Materials Project database (MP-ID: mp-22897, 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_HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52905393
_cell_length_b   4.52905532
_cell_length_c   6.38339167
_cell_angle_alpha   110.77830173
_cell_angle_beta   110.77830227
_cell_angle_gamma   89.99999528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgCl
_chemical_formula_sum   'Hg2 Cl2'
_cell_volume   113.26734000
_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
  Hg  Hg0  1  0.88334833  0.88334833  0.76669667  1.0
  Hg  Hg1  1  0.11665167  0.11665167  0.23330333  1.0
  Cl  Cl2  1  0.66159205  0.66159205  0.32318309  1.0
  Cl  Cl3  1  0.33840795  0.33840795  0.67681691  1.0
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