CaHg2
Traditional Materials TRAMP-ID: mp-1009651 · Space group: P-3m1 (#164)
Basic Information
Formula
CaHg2
MP-ID
mp-1009651
Elements
2
Sites
3
Density
8.0651
g/cm³
Volume
90.85
ų
Cell a
5.4058
Å
Cell b
5.4058
Å
Cell c
3.5899
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 18.96 | 4.6816 | 31.4 | (1,0,-1,0) |
| 18.96 | 4.6816 | 15.7 | (1,-1,0,0) |
| 24.80 | 3.5899 | 62.4 | (0,0,0,1) |
| 31.40 | 2.8488 | 26.8 | (1,0,-1,1) |
| 31.40 | 2.8488 | 13.4 | (1,-1,0,1) |
| 33.14 | 2.7029 | 100.0 | (2,-1,-1,0) |
| 38.46 | 2.3408 | 8.7 | (2,0,-2,0) |
| 41.84 | 2.1593 | 95.8 | (2,-1,-1,1) |
| 46.30 | 1.9608 | 9.6 | (2,0,-2,1) |
| 46.30 | 1.9608 | 4.8 | (2,-2,0,1) |
| 50.87 | 1.7949 | 6.5 | (0,0,0,2) |
| 51.66 | 1.7695 | 2.6 | (2,1,-3,0) |
| 51.66 | 1.7695 | 5.1 | (3,-1,-2,0) |
| 54.77 | 1.6760 | 15.0 | (1,0,-1,2) |
| 58.12 | 1.5871 | 14.9 | (3,-1,-2,1) |
| 59.21 | 1.5605 | 19.1 | (3,0,-3,0) |
| 62.07 | 1.4953 | 21.5 | (2,-1,-1,2) |
| 65.19 | 1.4312 | 17.3 | (3,0,-3,1) |
| 65.19 | 1.4312 | 8.6 | (3,-3,0,1) |
| 65.54 | 1.4244 | 8.9 | (2,0,-2,2) |
| 69.56 | 1.3515 | 4.0 | (2,2,-4,0) |
| 69.56 | 1.3515 | 7.9 | (4,-2,-2,0) |
| 72.84 | 1.2984 | 2.9 | (4,-1,-3,0) |
| 75.11 | 1.2648 | 17.4 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
-0.23748
eV/atom
Energy/atom
-35.49545
eV/atom
Energy above Hull
0.2802
eV/atom
Uncorrected Energy
-1.0398
eV/atom
Volume/atom
30.28
ų
c/a Ratio
0.6641
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.516
Family
Binary Alloy
Matrix Element
Hg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009651
Reference Citation
The crystal structure and related material properties of CaHg2 were obtained from the Materials Project database (MP-ID: mp-1009651, 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_CaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40580572
_cell_length_b 5.40580572
_cell_length_c 3.58986900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999657
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHg2
_chemical_formula_sum 'Ca1 Hg2'
_cell_volume 90.85108418
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.66666700 0.33333300 0.94683200 1.0
Hg Hg2 1 0.33333300 0.66666700 0.05316800 1.0
