Hf2Hg
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018154 · Space group: I4/mmm (#139)
Basic Information
Formula
Hf2Hg
MP-ID
mp-1018154
Elements
2
Sites
3
Density
14.3911
g/cm³
Volume
64.34
ų
Cell a
3.3301
Å
Cell b
3.3301
Å
Cell c
6.2612
Å
α Angle
105.42
°
β Angle
105.42
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.58 | 2.5236 | 100.0 | (1,0,-2) |
| 35.58 | 2.5236 | 100.0 | (1,0,1) |
| 38.22 | 2.3547 | 82.4 | (1,-1,0) |
| 46.99 | 1.9339 | 23.1 | (0,0,3) |
| 55.16 | 1.6650 | 28.8 | (2,0,-1) |
| 62.11 | 1.4945 | 10.1 | (1,1,-4) |
| 62.11 | 1.4945 | 20.2 | (1,-1,3) |
| 62.11 | 1.4945 | 10.1 | (1,1,2) |
| 67.38 | 1.3898 | 31.8 | (2,1,-3) |
| 67.38 | 1.3898 | 15.9 | (2,-1,1) |
| 67.38 | 1.3898 | 15.9 | (2,1,0) |
| 75.32 | 1.2618 | 11.6 | (2,0,-4) |
| 75.32 | 1.2618 | 11.6 | (2,0,2) |
| 79.77 | 1.2023 | 10.0 | (1,0,-5) |
| 79.77 | 1.2023 | 10.0 | (1,0,4) |
| 81.81 | 1.1774 | 9.5 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.16097
eV/atom
Energy/atom
-46.71784
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.7178
eV/atom
Volume/atom
21.45
ų
c/a Ratio
1.8802
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
111.500
GPa
GVRH
44.974
GPa
Young's Modulus E
118.931
GPa
Poisson Ratio ν
0.322
Pugh Ratio K/G
2.479
Vickers Hardness Est.
3.407
GPa
Ductility
Brittle
Anisotropy
2.779
Lame λ
81.517
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 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
0.623
Family
Binary Alloy
Matrix Element
Hf · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.7790
Homogeneous Poisson ν
0.3220
Debye Temperature
212.1
K
Sound Velocity
1,980.3
m/s
Homogeneity
0.3220
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018154
Reference Citation
The crystal structure and related material properties of Hf2Hg were obtained from the Materials Project database (MP-ID: mp-1018154, 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_Hf2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33008193
_cell_length_b 3.33008193
_cell_length_c 6.26120998
_cell_angle_alpha 105.42221078
_cell_angle_beta 105.42221078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Hg
_chemical_formula_sum 'Hf2 Hg1'
_cell_volume 64.33600685
_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
Hf Hf0 1 0.66573582 0.66573582 0.33146963 1.0
Hf Hf1 1 0.33426418 0.33426418 0.66853037 1.0
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1.0
