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Rb2HgF4

Elasticity Data ELA

MP-ID: mp-8962 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2HgF4
MP-ID
mp-8962
Elements
3
Sites
7
Density
5.1397
g/cm³
Volume
144.58
ų
Cell a
4.5832
Å
Cell b
4.5832
Å
Cell c
7.6079
Å
α Angle
107.53
°
β Angle
107.53
°
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
12.86 6.8831 67.4 (0,0,1)
20.42 4.3485 33.2 (1,0,0)
25.89 3.4416 1.2 (0,0,2)
27.51 3.2428 100.0 (0,1,1)
27.51 3.2428 33.3 (1,0,1)
27.52 3.2408 95.5 (1,-1,0)
30.49 2.9321 11.7 (1,-1,1)
38.13 2.3601 20.5 (0,1,2)
38.13 2.3601 20.5 (0,1,-3)
39.27 2.2944 18.7 (0,0,3)
39.32 2.2916 26.9 (0,2,-1)
39.32 2.2916 26.9 (2,0,-1)
41.53 2.1743 4.0 (0,2,0)
41.53 2.1743 4.0 (0,2,-2)
41.53 2.1743 8.0 (2,0,-2)
44.70 2.0273 4.7 (1,-2,0)
44.70 2.0273 4.7 (2,1,-1)
48.62 1.8726 12.8 (1,-1,-3)
48.62 1.8726 12.8 (1,1,-4)
48.65 1.8715 7.2 (1,-2,-1)
48.65 1.8715 29.0 (1,2,0)
48.65 1.8715 21.7 (2,1,0)
53.23 1.7208 6.5 (0,0,4)
55.93 1.6441 6.7 (1,-2,-2)
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Energy Properties

Formation Energy/atom
-2.42743
eV/atom
Energy/atom
-3.84586
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1647
eV/atom
Volume/atom
20.65
ų
c/a Ratio
1.6599

Electronic Properties

Metallic
Non-metal
Band Gap
1.968
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
32.512
GPa
GVRH
11.131
GPa
Young's Modulus E
29.972
GPa
Poisson Ratio ν
0.346
Pugh Ratio K/G
2.921
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.867
Lame λ
25.091
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8670
Homogeneous Poisson ν
0.3460
Debye Temperature
234.4
K
Sound Velocity
1,653.8
m/s
Homogeneity
0.3460

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8962
Reference Citation

The crystal structure and related material properties of Rb2HgF4 were obtained from the Materials Project database (MP-ID: mp-8962, 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_Rb2HgF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58319815
_cell_length_b   4.58319956
_cell_length_c   7.60787971
_cell_angle_alpha   107.53051964
_cell_angle_beta   107.53052938
_cell_angle_gamma   90.00000317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2HgF4
_chemical_formula_sum   'Rb2 Hg1 F4'
_cell_volume   144.58428897
_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
  Rb  Rb0  1  0.35914206  0.35914206  0.71828512  1.0
  Rb  Rb1  1  0.64085794  0.64085794  0.28171488  1.0
  Hg  Hg2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  F  F3  1  0.16384103  0.16384103  0.32768306  1.0
  F  F4  1  0.83615897  0.83615897  0.67231694  1.0
  F  F5  1  0.50000000  -0.00000000  -0.00000000  1.0
  F  F6  1  -0.00000000  0.50000000  -0.00000000  1.0
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