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CaSnHg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019104 · Space group: P6_3mc (#186)

Basic Information

Formula
CaSnHg
MP-ID
mp-1019104
Elements
3
Sites
6
Density
7.5230
g/cm³
Volume
158.65
ų
Cell a
4.8414
Å
Cell b
4.8436
Å
Cell c
7.8110
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.98
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
21.18 4.1953 20.6 (0,1,-1,0)
21.19 4.1934 41.4 (1,0,-1,0)
22.77 3.9055 63.5 (0,0,0,2)
24.08 3.6960 26.5 (0,1,-1,1)
24.09 3.6946 26.5 (1,-1,0,1)
24.09 3.6946 26.5 (1,0,-1,1)
31.29 2.8586 35.2 (0,1,-1,2)
31.30 2.8580 35.3 (1,-1,0,2)
31.30 2.8580 35.2 (1,0,-1,2)
37.12 2.4218 100.0 (1,1,-2,0)
37.14 2.4207 49.9 (2,-1,-1,0)
40.79 2.2123 31.2 (0,1,-1,3)
40.79 2.2120 62.2 (1,0,-1,3)
43.12 2.0977 3.6 (0,2,-2,0)
43.15 2.0967 7.2 (2,0,-2,0)
43.99 2.0582 48.1 (1,1,-2,2)
44.01 2.0575 24.0 (2,-1,-1,2)
44.73 2.0259 5.3 (0,2,-2,1)
44.75 2.0250 10.6 (2,0,-2,1)
46.51 1.9527 4.4 (0,0,0,4)
49.31 1.8480 9.9 (0,2,-2,2)
49.33 1.8473 19.6 (2,0,-2,2)
51.63 1.7702 1.5 (1,0,-1,4)
56.32 1.6335 12.3 (0,2,-2,3)
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Energy Properties

Formation Energy/atom
-0.51288
eV/atom
Energy/atom
-2.62116
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.6441
eV/atom
Volume/atom
26.44
ų
c/a Ratio
1.6134

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

Elastic data not available

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
0.390
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1019104
Reference Citation

The crystal structure and related material properties of CaSnHg were obtained from the Materials Project database (MP-ID: mp-1019104, 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   4.84139939
_cell_length_b   4.84362534
_cell_length_c   7.81095112
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98480584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnHg
_chemical_formula_sum   'Ca2 Sn2 Hg2'
_cell_volume   158.65087747
_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  0.99976211  0.99952622  0.74984456  1.0
  Ca  Ca1  1  0.00023789  0.00047378  0.24984456  1.0
  Sn  Sn2  1  0.66659842  0.33319884  0.96196942  1.0
  Sn  Sn3  1  0.33340158  0.66680116  0.46196942  1.0
  Hg  Hg4  1  0.66661985  0.33324171  0.56318602  1.0
  Hg  Hg5  1  0.33338015  0.66675829  0.06318602  1.0
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