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NaCdHg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976220 · Space group: Fm-3m (#225)

Basic Information

Formula
NaCdHg2
MP-ID
mp-976220
Elements
3
Sites
4
Density
9.6771
g/cm³
Volume
92.07
ų
Cell a
5.0686
Å
Cell b
5.0686
Å
Cell c
5.0686
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
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 14)
2θd (Å)Ihkl
21.47 4.1385 6.7 (1,1,1)
24.84 3.5840 28.1 (1,1,0)
35.42 2.5343 100.0 (2,1,1)
41.80 2.1612 3.5 (2,2,1)
43.75 2.0692 8.9 (2,2,2)
50.96 1.7920 17.8 (2,2,0)
55.91 1.6445 1.4 (3,1,1)
57.50 1.6028 12.5 (3,2,1)
63.59 1.4632 36.5 (3,3,2)
67.95 1.3795 1.1 (3,3,3)
74.95 1.2671 11.4 (4,2,2)
79.03 1.2116 1.1 (4,2,1)
80.38 1.1947 6.4 (4,1,1)
85.72 1.1334 16.5 (4,3,1)
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Energy Properties

Formation Energy/atom
-0.15368
eV/atom
Energy/atom
-0.88395
eV/atom
Energy above Hull
0.0151
eV/atom
Uncorrected Energy
-30.7851
eV/atom
Volume/atom
23.02
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
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
24.122
GPa
GVRH
8.211
GPa
Young's Modulus E
22.123
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.938
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.868
Lame λ
18.648
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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.1073
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.487%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4373
smaller = more stable mixing
VEC
9.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.868
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.419
Family
Hg-rich Multi-Component
Matrix Element
Hg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.8680
Homogeneous Poisson ν
0.3470
Debye Temperature
108.3
K
Sound Velocity
1,035.3
m/s
Homogeneity
0.3470

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976220
Reference Citation

The crystal structure and related material properties of NaCdHg2 were obtained from the Materials Project database (MP-ID: mp-976220, 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_NaCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06856722
_cell_length_b   5.06856722
_cell_length_c   5.06856722
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCdHg2
_chemical_formula_sum   'Na1 Cd1 Hg2'
_cell_volume   92.07476795
_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
  Na  Na0  1  0.75000000  0.75000000  0.75000000  1.0
  Cd  Cd1  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Hg  Hg3  1  0.50000000  0.50000000  0.50000000  1.0
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