Basic Information
Formula
SrHg2
MP-ID
mp-11472
Elements
2
Sites
3
Density
9.2771
g/cm³
Volume
87.49
ų
Cell a
5.0153
Å
Cell b
5.0153
Å
Cell c
4.0164
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
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 |
|---|---|---|---|
| 20.45 | 4.3434 | 18.7 | (1,0,-1,0) |
| 22.13 | 4.0164 | 41.3 | (0,0,0,1) |
| 30.31 | 2.9489 | 100.0 | (1,0,-1,1) |
| 35.81 | 2.5077 | 61.8 | (2,-1,-1,0) |
| 35.81 | 2.5077 | 30.9 | (1,-2,1,0) |
| 41.59 | 2.1717 | 1.1 | (2,0,-2,0) |
| 41.59 | 2.1717 | 2.2 | (2,-2,0,0) |
| 42.50 | 2.1271 | 47.8 | (2,-1,-1,1) |
| 45.15 | 2.0082 | 16.3 | (0,0,0,2) |
| 47.60 | 1.9103 | 9.7 | (2,0,-2,1) |
| 47.60 | 1.9103 | 19.4 | (2,-2,0,1) |
| 50.04 | 1.8228 | 3.9 | (1,0,-1,2) |
| 56.02 | 1.6417 | 2.8 | (3,-1,-2,0) |
| 58.92 | 1.5675 | 44.5 | (2,-1,-1,2) |
| 60.97 | 1.5196 | 13.9 | (3,-1,-2,1) |
| 60.97 | 1.5196 | 13.9 | (3,-2,-1,1) |
| 63.05 | 1.4744 | 1.3 | (2,-2,0,2) |
| 64.35 | 1.4478 | 5.7 | (3,0,-3,0) |
| 64.35 | 1.4478 | 11.4 | (3,-3,0,0) |
| 68.95 | 1.3620 | 3.9 | (3,0,-3,1) |
| 68.95 | 1.3620 | 7.9 | (3,-3,0,1) |
| 70.32 | 1.3388 | 1.9 | (0,0,0,3) |
| 74.11 | 1.2794 | 8.0 | (1,0,-1,3) |
| 74.68 | 1.2710 | 2.5 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.48318
eV/atom
Energy/atom
-1.25377
eV/atom
Energy above Hull
0.0032
eV/atom
Uncorrected Energy
-38.4966
eV/atom
Volume/atom
29.16
ų
c/a Ratio
0.8008
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
30.199
GPa
GVRH
11.573
GPa
Young's Modulus E
30.786
GPa
Poisson Ratio ν
0.330
Pugh Ratio K/G
2.609
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.458
Lame λ
22.484
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
0.4580
Homogeneous Poisson ν
0.3300
Debye Temperature
129.3
K
Sound Velocity
1,252.4
m/s
Homogeneity
0.3300
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11472
Reference Citation
The crystal structure and related material properties of SrHg2 were obtained from the Materials Project database (MP-ID: mp-11472, 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_SrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01531981
_cell_length_b 5.01531933
_cell_length_c 4.01641337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999639
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg2
_chemical_formula_sum 'Sr1 Hg2'
_cell_volume 87.49158281
_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
Sr Sr0 1 -0.00000000 -0.00000000 0.00000000 1.0
Hg Hg1 1 0.66666700 0.33333300 0.50000000 1.0
Hg Hg2 1 0.33333300 0.66666700 0.50000000 1.0
