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CdHg2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30488 · Space group: I4/mmm (#139)

Basic Information

Formula
CdHg2
MP-ID
mp-30488
Elements
2
Sites
3
Density
11.2622
g/cm³
Volume
75.73
ų
Cell a
4.1057
Å
Cell b
4.1057
Å
Cell c
5.3487
Å
α Angle
112.57
°
β Angle
112.57
°
γ Angle
90.00
°
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 16)
2θd (Å)Ihkl
19.76 4.4922 3.1 (0,0,1)
23.83 3.7343 8.0 (1,0,-1)
30.80 2.9032 82.0 (1,1,-1)
36.86 2.4383 2.9 (1,1,-2)
37.16 2.4195 100.0 (1,0,-2)
44.11 2.0529 31.0 (2,0,-1)
48.77 1.8671 1.4 (2,0,-2)
50.75 1.7990 2.5 (2,1,-2)
51.44 1.7765 1.2 (1,1,-3)
59.01 1.5654 52.3 (2,1,-3)
61.97 1.4974 5.6 (0,0,3)
64.16 1.4516 10.2 (2,2,-2)
70.80 1.3308 15.3 (1,1,-4)
72.85 1.2984 14.1 (3,1,-2)
76.53 1.2448 12.4 (3,0,-3)
79.17 1.2098 11.4 (2,0,-4)
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Energy Properties

Formation Energy/atom
0.02685
eV/atom
Energy/atom
-39.58668
eV/atom
Energy above Hull
0.0269
eV/atom
Uncorrected Energy
-0.4832
eV/atom
Volume/atom
25.24
ų
c/a Ratio
1.3027

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
30.017
GPa
GVRH
10.680
GPa
Young's Modulus E
28.643
GPa
Poisson Ratio ν
0.341
Pugh Ratio K/G
2.811
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.655
Lame λ
22.897
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
Binary Alloy
Matrix Element
Hg · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6550
Homogeneous Poisson ν
0.3410
Debye Temperature
111.0
K
Sound Velocity
1,093.5
m/s
Homogeneity
0.3410

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30488
Reference Citation

The crystal structure and related material properties of CdHg2 were obtained from the Materials Project database (MP-ID: mp-30488, 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_CdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10573000
_cell_length_b   4.10573000
_cell_length_c   5.34870366
_cell_angle_alpha   112.56964042
_cell_angle_beta   112.56964042
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg2
_chemical_formula_sum   'Cd1 Hg2'
_cell_volume   75.72558885
_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
  Cd  Cd0  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg1  1  0.33328100  0.33328100  0.66656200  1.0
  Hg  Hg2  1  0.66671900  0.66671900  0.33343800  1.0
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