Basic Information
Formula
NaHg2
MP-ID
mp-11466
Elements
2
Sites
3
Density
9.5703
g/cm³
Volume
73.60
ų
Cell a
5.1057
Å
Cell b
5.1057
Å
Cell c
3.2600
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 |
|---|---|---|---|
| 20.08 | 4.4217 | 100.0 | (1,0,-1,0) |
| 27.36 | 3.2600 | 74.0 | (0,0,0,1) |
| 34.17 | 2.6239 | 90.5 | (1,0,-1,1) |
| 35.15 | 2.5529 | 50.1 | (2,-1,-1,0) |
| 35.15 | 2.5529 | 50.1 | (1,1,-2,0) |
| 35.15 | 2.5529 | 50.1 | (1,-2,1,0) |
| 40.82 | 2.2109 | 5.7 | (2,0,-2,0) |
| 40.82 | 2.2109 | 5.7 | (2,-2,0,0) |
| 40.82 | 2.2109 | 5.7 | (0,2,-2,0) |
| 45.11 | 2.0099 | 39.7 | (2,-1,-1,1) |
| 45.11 | 2.0099 | 79.4 | (1,1,-2,1) |
| 49.84 | 1.8298 | 10.5 | (2,0,-2,1) |
| 49.84 | 1.8298 | 21.0 | (2,-2,0,1) |
| 54.94 | 1.6713 | 4.9 | (3,-1,-2,0) |
| 54.94 | 1.6713 | 2.5 | (2,1,-3,0) |
| 54.94 | 1.6713 | 7.4 | (2,-3,1,0) |
| 56.45 | 1.6300 | 13.0 | (0,0,0,2) |
| 60.54 | 1.5294 | 11.2 | (1,0,-1,2) |
| 62.45 | 1.4872 | 16.0 | (3,-1,-2,1) |
| 62.45 | 1.4872 | 10.7 | (2,-3,1,1) |
| 62.45 | 1.4872 | 5.3 | (1,-3,2,1) |
| 63.07 | 1.4739 | 9.3 | (3,0,-3,0) |
| 63.07 | 1.4739 | 9.3 | (3,-3,0,0) |
| 63.07 | 1.4739 | 9.3 | (0,3,-3,0) |
Energy Properties
Formation Energy/atom
-0.26417
eV/atom
Energy/atom
-34.36410
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.3641
eV/atom
Volume/atom
24.53
ų
c/a Ratio
0.6385
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
18.769
GPa
GVRH
8.158
GPa
Young's Modulus E
21.377
GPa
Poisson Ratio ν
0.310
Pugh Ratio K/G
2.301
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.598
Lame λ
13.330
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
0.623
Family
Binary Alloy
Matrix Element
Hg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11466
Reference Citation
The crystal structure and related material properties of NaHg2 were obtained from the Materials Project database (MP-ID: mp-11466, 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_NaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10573988
_cell_length_b 5.10573839
_cell_length_c 3.25998929
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000296
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHg2
_chemical_formula_sum 'Na1 Hg2'
_cell_volume 73.59766490
_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
Na Na0 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
