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HgF2

Elasticity Data ELA

MP-ID: mp-8177 · Space group: Fm-3m (#225)

Basic Information

Formula
HgF2
MP-ID
mp-8177
Elements
2
Sites
3
Density
9.2381
g/cm³
Volume
42.89
ų
Cell a
3.9289
Å
Cell b
3.9289
Å
Cell c
3.9289
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
27.81 3.2080 100.0 (1,0,0)
27.81 3.2080 33.3 (0,1,0)
32.22 2.7782 14.7 (1,1,0)
32.22 2.7782 29.3 (1,0,1)
46.21 1.9645 12.0 (1,0,-1)
46.21 1.9645 36.1 (2,1,1)
46.21 1.9645 24.1 (1,2,1)
54.80 1.6753 10.5 (2,1,0)
54.80 1.6753 31.5 (1,2,0)
54.80 1.6753 15.7 (2,0,1)
54.80 1.6753 5.2 (0,2,1)
57.45 1.6040 3.2 (0,0,2)
57.45 1.6040 6.4 (2,0,0)
57.45 1.6040 3.2 (0,2,0)
67.42 1.3891 3.8 (2,2,0)
67.42 1.3891 7.5 (2,0,2)
74.43 1.2747 4.3 (2,0,-1)
74.43 1.2747 8.7 (3,1,1)
74.43 1.2747 2.2 (2,2,3)
74.43 1.2747 8.7 (2,3,2)
74.43 1.2747 2.2 (1,-2,0)
76.70 1.2424 1.5 (2,1,-1)
76.70 1.2424 3.0 (3,2,1)
76.70 1.2424 5.9 (1,2,-1)
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Energy Properties

Formation Energy/atom
-1.70280
eV/atom
Energy/atom
-3.08241
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1125
eV/atom
Volume/atom
14.30
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.969
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
86.276
GPa
GVRH
12.599
GPa
Young's Modulus E
36.043
GPa
Poisson Ratio ν
0.430
Pugh Ratio K/G
6.848
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
6.425
Lame λ
77.877
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.4250
Homogeneous Poisson ν
0.4300
Debye Temperature
172.5
K
Sound Velocity
1,327.4
m/s
Homogeneity
0.4300

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8177
Reference Citation

The crystal structure and related material properties of HgF2 were obtained from the Materials Project database (MP-ID: mp-8177, database version v2026.09.28).

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_HgF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92894148
_cell_length_b   3.92894060
_cell_length_c   3.92894126
_cell_angle_alpha   60.00000285
_cell_angle_beta   60.00001024
_cell_angle_gamma   59.99998962
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgF2
_chemical_formula_sum   'Hg1 F2'
_cell_volume   42.88560781
_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
  F  F1  1  0.75000000  0.75000000  0.75000000  1.0
  F  F2  1  0.25000000  0.25000000  0.25000000  1.0
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