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
hP
Stability
Yes
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 |
|---|---|---|---|
| 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) |
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
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-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
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 4.84139939
_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
