YHg2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30725 · Space group: P6/mmm (#191)
Basic Information
Formula
YHg2
MP-ID
mp-30725
Elements
2
Sites
3
Density
11.2929
g/cm³
Volume
72.06
ų
Cell a
4.8816
Å
Cell b
4.8816
Å
Cell c
3.4919
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 |
|---|---|---|---|
| 21.01 | 4.2276 | 18.9 | (1,0,-1,0) |
| 25.51 | 3.4919 | 33.4 | (0,0,0,1) |
| 33.28 | 2.6923 | 91.9 | (1,0,-1,1) |
| 36.82 | 2.4408 | 100.0 | (2,-1,-1,0) |
| 42.78 | 2.1138 | 3.4 | (2,0,-2,0) |
| 45.33 | 2.0005 | 45.5 | (2,-1,-1,1) |
| 50.47 | 1.8083 | 28.5 | (2,0,-2,1) |
| 52.41 | 1.7460 | 12.2 | (0,0,0,2) |
| 57.07 | 1.6138 | 3.0 | (1,0,-1,2) |
| 57.69 | 1.5979 | 2.9 | (3,-1,-2,0) |
| 64.09 | 1.4530 | 27.8 | (3,-1,-2,1) |
| 65.76 | 1.4201 | 37.2 | (2,-1,-1,2) |
| 66.33 | 1.4092 | 6.0 | (0,3,-3,0) |
| 66.33 | 1.4092 | 12.1 | (3,0,-3,0) |
| 69.88 | 1.3461 | 1.7 | (2,0,-2,2) |
| 72.30 | 1.3068 | 11.9 | (3,0,-3,1) |
| 78.35 | 1.2204 | 11.5 | (4,-2,-2,0) |
| 81.69 | 1.1788 | 1.6 | (2,1,-3,2) |
| 82.95 | 1.1640 | 1.4 | (0,0,0,3) |
| 84.01 | 1.1521 | 8.4 | (4,-2,-2,1) |
| 86.78 | 1.1222 | 6.3 | (1,0,-1,3) |
| 87.83 | 1.1115 | 12.3 | (4,-1,-3,1) |
| 89.34 | 1.0966 | 5.8 | (0,3,-3,2) |
| 89.34 | 1.0966 | 11.6 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.47442
eV/atom
Energy/atom
-40.15750
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.1575
eV/atom
Volume/atom
24.02
ų
c/a Ratio
0.7153
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0010
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
62.527
GPa
GVRH
27.952
GPa
Young's Modulus E
72.981
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.237
Vickers Hardness Est.
2.471
GPa
Ductility
Brittle
Anisotropy
0.358
Lame λ
43.892
GPa
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
0.703
Family
Binary Alloy
Matrix Element
Hg · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3580
Homogeneous Poisson ν
0.3050
Debye Temperature
181.4
K
Sound Velocity
1,758.5
m/s
Homogeneity
0.3050
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30725
Reference Citation
The crystal structure and related material properties of YHg2 were obtained from the Materials Project database (MP-ID: mp-30725, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88158714
_cell_length_b 4.88158741
_cell_length_c 3.49191129
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999815
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHg2
_chemical_formula_sum 'Y1 Hg2'
_cell_volume 72.06360080
_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
Y Y0 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
