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
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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.
-
GPa
Ductility
Brittle
Anisotropy
1.365
Lame λ
27.716
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
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
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
3D Crystal Structure Rendering
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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
