Basic Information
Formula
ErHg2
MP-ID
mp-11369
Elements
2
Sites
3
Density
13.4685
g/cm³
Volume
70.08
ų
Cell a
4.8661
Å
Cell b
4.8661
Å
Cell c
3.4177
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 |
|---|---|---|---|
| 26.07 | 3.4177 | 13.2 | (0,0,0,1) |
| 33.77 | 2.6544 | 100.0 | (1,0,-1,1) |
| 36.95 | 2.4330 | 62.9 | (2,-1,-1,0) |
| 36.95 | 2.4330 | 31.5 | (1,-2,1,0) |
| 45.78 | 1.9821 | 12.2 | (2,-1,-1,1) |
| 45.78 | 1.9821 | 6.1 | (1,-2,1,1) |
| 50.91 | 1.7936 | 10.6 | (2,0,-2,1) |
| 50.91 | 1.7936 | 21.2 | (2,-2,0,1) |
| 53.63 | 1.7088 | 10.9 | (0,0,0,2) |
| 64.55 | 1.4437 | 15.7 | (3,-1,-2,1) |
| 64.55 | 1.4437 | 5.2 | (3,-2,-1,1) |
| 64.55 | 1.4437 | 10.5 | (2,-3,1,1) |
| 66.57 | 1.4047 | 5.8 | (3,0,-3,0) |
| 66.57 | 1.4047 | 5.8 | (0,3,-3,0) |
| 66.57 | 1.4047 | 5.8 | (3,-3,0,0) |
| 66.91 | 1.3984 | 34.0 | (2,-1,-1,2) |
| 72.79 | 1.2993 | 1.6 | (3,0,-3,1) |
| 72.79 | 1.2993 | 3.2 | (3,-3,0,1) |
| 78.65 | 1.2165 | 3.7 | (2,2,-4,0) |
| 78.65 | 1.2165 | 3.7 | (4,-2,-2,0) |
| 78.65 | 1.2165 | 3.7 | (2,-4,2,0) |
| 84.55 | 1.1461 | 1.1 | (2,2,-4,1) |
| 84.55 | 1.1461 | 1.1 | (4,-2,-2,1) |
| 84.55 | 1.1461 | 1.1 | (2,-4,2,1) |
Energy Properties
Formation Energy/atom
-0.43170
eV/atom
Energy/atom
-44.65205
eV/atom
Energy above Hull
0.0259
eV/atom
Uncorrected Energy
-44.6521
eV/atom
Volume/atom
23.36
ų
c/a Ratio
0.7023
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0233
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000330
μB/ų
Elastic Properties
KVRH
66.229
GPa
GVRH
27.641
GPa
Young's Modulus E
72.796
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.396
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.209
Lame λ
47.802
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
Binary Alloy
Matrix Element
Hg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11369
Reference Citation
The crystal structure and related material properties of ErHg2 were obtained from the Materials Project database (MP-ID: mp-11369, 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_ErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86606658
_cell_length_b 4.86606532
_cell_length_c 3.41764984
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998793
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErHg2
_chemical_formula_sum 'Er1 Hg2'
_cell_volume 70.08324948
_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
Er Er0 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
