Basic Information
Formula
BaHg2
MP-ID
mp-11267
Elements
2
Sites
6
Density
9.1687
g/cm³
Volume
195.06
ų
Cell a
5.1705
Å
Cell b
6.6732
Å
Cell c
6.6732
Å
α Angle
77.37
°
β Angle
67.21
°
γ Angle
67.21
°
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 |
|---|---|---|---|
| 19.63 | 4.5221 | 2.4 | (0,1,1) |
| 19.78 | 4.4888 | 5.1 | (1,1,1) |
| 21.30 | 4.1712 | 34.2 | (0,1,-1) |
| 29.13 | 3.0660 | 49.8 | (0,2,0) |
| 29.23 | 3.0556 | 100.0 | (1,2,0) |
| 34.44 | 2.6044 | 83.6 | (1,2,2) |
| 34.70 | 2.5853 | 41.0 | (2,1,1) |
| 40.85 | 2.2091 | 27.3 | (1,3,1) |
| 41.08 | 2.1974 | 13.5 | (2,2,0) |
| 43.39 | 2.0856 | 22.1 | (0,2,-2) |
| 45.64 | 1.9878 | 7.5 | (0,1,3) |
| 45.64 | 1.9878 | 7.5 | (0,3,1) |
| 45.92 | 1.9764 | 28.9 | (2,3,1) |
| 56.53 | 1.6279 | 40.9 | (1,4,0) |
| 56.71 | 1.6232 | 20.3 | (2,3,-1) |
| 58.40 | 1.5801 | 14.0 | (1,4,2) |
| 58.58 | 1.5758 | 14.4 | (2,4,2) |
| 58.87 | 1.5687 | 10.5 | (3,1,3) |
| 58.87 | 1.5687 | 3.5 | (3,3,1) |
| 61.52 | 1.5074 | 8.0 | (0,3,3) |
| 62.03 | 1.4963 | 15.5 | (3,3,3) |
| 65.89 | 1.4176 | 3.4 | (0,4,2) |
| 66.38 | 1.4084 | 6.7 | (3,4,2) |
| 67.35 | 1.3904 | 1.6 | (0,3,-3) |
Energy Properties
Formation Energy/atom
-0.50179
eV/atom
Energy/atom
-1.34789
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-1.3479
eV/atom
Volume/atom
32.51
ų
c/a Ratio
1.2906
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
23.258
GPa
GVRH
5.763
GPa
Young's Modulus E
15.970
GPa
Poisson Ratio ν
0.386
Pugh Ratio K/G
4.036
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.087
Lame λ
19.416
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
2.0870
Homogeneous Poisson ν
0.3860
Debye Temperature
92.1
K
Sound Velocity
895.7
m/s
Homogeneity
0.3860
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11267
Reference Citation
The crystal structure and related material properties of BaHg2 were obtained from the Materials Project database (MP-ID: mp-11267, 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_BaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17052867
_cell_length_b 6.67318760
_cell_length_c 6.67318809
_cell_angle_alpha 77.37454779
_cell_angle_beta 67.20651911
_cell_angle_gamma 67.20651851
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHg2
_chemical_formula_sum 'Ba2 Hg4'
_cell_volume 195.05692768
_cell_formula_units_Z 2
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
Ba Ba0 1 0.49905470 0.25094530 0.75094530 1.0
Ba Ba1 1 0.50094530 0.74905470 0.24905470 1.0
Hg Hg2 1 0.83364187 0.16510433 0.16761193 1.0
Hg Hg3 1 0.16635813 0.83489567 0.83238807 1.0
Hg Hg4 1 0.16635813 0.33238807 0.33489567 1.0
Hg Hg5 1 0.83364187 0.66761193 0.66510433 1.0
