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CaSnHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1019087 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaSnHg
MP-ID
mp-1019087
Elements
3
Sites
6
Density
7.1899
g/cm³
Volume
166.00
ų
Cell a
4.9276
Å
Cell b
4.9276
Å
Cell c
7.8941
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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 24)
2θd (Å)Ihkl
20.82 4.2675 41.0 (1,0,-1,0)
20.82 4.2675 20.5 (1,-1,0,0)
22.53 3.9470 97.2 (0,0,0,2)
23.70 3.7540 20.5 (1,0,-1,1)
23.70 3.7540 10.2 (1,-1,0,1)
30.86 2.8976 97.1 (1,0,-1,2)
30.86 2.8976 48.5 (1,-1,0,2)
36.47 2.4638 50.0 (1,1,-2,0)
36.47 2.4638 100.0 (2,-1,-1,0)
40.27 2.2398 5.4 (1,0,-1,3)
40.27 2.2398 2.7 (1,-1,0,3)
42.36 2.1337 7.2 (2,0,-2,0)
42.36 2.1337 3.6 (2,-2,0,0)
43.29 2.0900 37.3 (1,1,-2,2)
43.29 2.0900 74.7 (2,-1,-1,2)
43.96 2.0598 4.2 (2,0,-2,1)
43.96 2.0598 2.1 (2,-2,0,1)
45.99 1.9735 26.1 (0,0,0,4)
48.50 1.8770 27.6 (2,0,-2,2)
48.50 1.8770 13.8 (2,-2,0,2)
50.98 1.7912 13.1 (1,0,-1,4)
55.44 1.6573 2.1 (2,0,-2,3)
55.44 1.6573 1.1 (2,-2,0,3)
57.10 1.6130 3.2 (2,1,-3,0)
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Energy Properties

Formation Energy/atom
-0.44415
eV/atom
Energy/atom
-2.55243
eV/atom
Energy above Hull
0.0687
eV/atom
Uncorrected Energy
-2.5524
eV/atom
Volume/atom
27.67
ų
c/a Ratio
1.6020

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
38.053
GPa
GVRH
15.505
GPa
Young's Modulus E
40.953
GPa
Poisson Ratio ν
0.321
Pugh Ratio K/G
2.454
Vickers Hardness Est.
0.477
GPa
Ductility
Brittle
Anisotropy
1.365
Lame λ
27.716
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.1622
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.037%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4623
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.806
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.344
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3650
Homogeneous Poisson ν
0.3210
Debye Temperature
161.8
K
Sound Velocity
1,644.6
m/s
Homogeneity
0.3210

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1019087
Reference Citation

The crystal structure and related material properties of CaSnHg were obtained from the Materials Project database (MP-ID: mp-1019087, 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_CaSnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92762934
_cell_length_b   4.92762934
_cell_length_c   7.89405000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnHg
_chemical_formula_sum   'Ca2 Sn2 Hg2'
_cell_volume   165.99943441
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn2  1  0.33333300  0.66666700  0.25000000  1.0
  Sn  Sn3  1  0.66666700  0.33333300  0.75000000  1.0
  Hg  Hg4  1  0.33333300  0.66666700  0.75000000  1.0
  Hg  Hg5  1  0.66666700  0.33333300  0.25000000  1.0
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