Basic Information
Formula
DyHg2
MP-ID
mp-11367
Elements
2
Sites
3
Density
13.1348
g/cm³
Volume
71.26
ų
Cell a
4.8859
Å
Cell b
4.8859
Å
Cell c
3.4470
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.00 | 4.2313 | 1.8 | (1,0,-1,0) |
| 25.85 | 3.4470 | 14.2 | (0,0,0,1) |
| 33.53 | 2.6725 | 100.0 | (1,0,-1,1) |
| 36.79 | 2.4430 | 94.7 | (2,-1,-1,0) |
| 45.51 | 1.9931 | 19.6 | (2,-1,-1,1) |
| 50.62 | 1.8031 | 21.2 | (2,-2,0,1) |
| 50.62 | 1.8031 | 10.6 | (2,0,-2,1) |
| 53.14 | 1.7235 | 11.1 | (0,0,0,2) |
| 64.20 | 1.4507 | 10.4 | (2,-3,1,1) |
| 64.20 | 1.4507 | 20.9 | (3,-1,-2,1) |
| 66.27 | 1.4104 | 5.8 | (3,-3,0,0) |
| 66.27 | 1.4104 | 11.6 | (3,0,-3,0) |
| 66.38 | 1.4083 | 34.5 | (2,-1,-1,2) |
| 72.39 | 1.3054 | 3.4 | (3,-3,0,1) |
| 72.39 | 1.3054 | 1.7 | (3,0,-3,1) |
| 78.27 | 1.2215 | 3.7 | (2,-4,2,0) |
| 78.27 | 1.2215 | 7.3 | (4,-2,-2,0) |
| 84.07 | 1.1513 | 3.6 | (4,-2,-2,1) |
| 87.89 | 1.1109 | 4.7 | (3,-4,1,1) |
| 87.89 | 1.1109 | 9.3 | (4,-1,-3,1) |
| 88.09 | 1.1088 | 7.0 | (1,0,-1,3) |
| 89.87 | 1.0915 | 16.5 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.46706
eV/atom
Energy/atom
-44.03953
eV/atom
Energy above Hull
0.0200
eV/atom
Uncorrected Energy
-44.0395
eV/atom
Volume/atom
23.75
ų
c/a Ratio
0.7055
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0011
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
63.191
GPa
GVRH
28.091
GPa
Young's Modulus E
73.397
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.250
Vickers Hardness Est.
2.451
GPa
Ductility
Brittle
Anisotropy
0.272
Lame λ
44.464
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
0.2720
Homogeneous Poisson ν
0.3060
Debye Temperature
189.6
K
Sound Velocity
1,634.8
m/s
Homogeneity
0.3060
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11367
Reference Citation
The crystal structure and related material properties of DyHg2 were obtained from the Materials Project database (MP-ID: mp-11367, 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_DyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88589042
_cell_length_b 4.88589088
_cell_length_c 3.44699542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000363
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHg2
_chemical_formula_sum 'Dy1 Hg2'
_cell_volume 71.26213150
_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
Dy Dy0 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
