Basic Information
Formula
CaHg2
MP-ID
mp-11287
Elements
2
Sites
3
Density
9.6403
g/cm³
Volume
76.01
ų
Cell a
4.9501
Å
Cell b
4.9501
Å
Cell c
3.5818
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
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 |
|---|---|---|---|
| 20.72 | 4.2869 | 49.2 | (1,0,-1,0) |
| 24.86 | 3.5818 | 56.3 | (0,0,0,1) |
| 32.58 | 2.7486 | 80.0 | (1,0,-1,1) |
| 36.30 | 2.4750 | 100.0 | (2,-1,-1,0) |
| 42.16 | 2.1434 | 8.6 | (2,0,-2,0) |
| 44.50 | 2.0362 | 50.4 | (1,1,-2,1) |
| 44.50 | 2.0362 | 25.2 | (2,-1,-1,1) |
| 49.56 | 1.8393 | 24.6 | (2,0,-2,1) |
| 50.99 | 1.7909 | 12.7 | (0,0,0,2) |
| 55.62 | 1.6525 | 7.9 | (1,0,-1,2) |
| 56.82 | 1.6203 | 7.4 | (3,-1,-2,0) |
| 62.96 | 1.4763 | 24.0 | (3,-1,-2,1) |
| 64.19 | 1.4509 | 38.3 | (2,-1,-1,2) |
| 65.30 | 1.4290 | 18.2 | (3,0,-3,0) |
| 68.24 | 1.3743 | 4.4 | (2,0,-2,2) |
| 71.02 | 1.3272 | 19.7 | (3,0,-3,1) |
| 77.07 | 1.2375 | 11.5 | (4,-2,-2,0) |
| 79.83 | 1.2015 | 6.0 | (3,-1,-2,2) |
| 80.44 | 1.1939 | 2.4 | (0,0,0,3) |
| 80.84 | 1.1890 | 2.9 | (4,-1,-3,0) |
| 82.46 | 1.1697 | 13.7 | (4,-2,-2,1) |
| 84.18 | 1.1502 | 5.5 | (1,0,-1,3) |
| 86.19 | 1.1284 | 10.4 | (4,-1,-3,1) |
| 87.29 | 1.1170 | 17.4 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.51772
eV/atom
Energy/atom
-35.77569
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.7757
eV/atom
Volume/atom
25.34
ų
c/a Ratio
0.7236
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
KVRH
38.370
GPa
GVRH
17.551
GPa
Young's Modulus E
45.687
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.186
Vickers Hardness Est.
1.281
GPa
Ductility
Brittle
Anisotropy
0.927
Lame λ
26.669
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9270
Homogeneous Poisson ν
0.3020
Debye Temperature
152.8
K
Sound Velocity
1,507.4
m/s
Homogeneity
0.3020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11287
Reference Citation
The crystal structure and related material properties of CaHg2 were obtained from the Materials Project database (MP-ID: mp-11287, 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 4.95004800
_cell_length_b 4.95004806
_cell_length_c 3.58179817
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999958
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHg2
_chemical_formula_sum 'Ca1 Hg2'
_cell_volume 76.00647120
_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 0.33333300 0.66666700 0.50000000 1.0
Hg Hg2 1 0.66666700 0.33333300 0.50000000 1.0
