CeHg2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30506 · Space group: P6/mmm (#191)
Basic Information
Formula
CeHg2
MP-ID
mp-30506
Elements
2
Sites
3
Density
11.9305
g/cm³
Volume
75.34
ų
Cell a
5.0607
Å
Cell b
5.0607
Å
Cell c
3.3969
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 |
|---|---|---|---|
| 20.26 | 4.3827 | 2.5 | (0,1,-1,0) |
| 20.26 | 4.3827 | 5.0 | (1,0,-1,0) |
| 26.24 | 3.3969 | 26.9 | (0,0,0,1) |
| 33.37 | 2.6849 | 100.0 | (1,-1,0,1) |
| 33.37 | 2.6849 | 50.0 | (1,0,-1,1) |
| 35.48 | 2.5303 | 53.8 | (1,-2,1,0) |
| 35.48 | 2.5303 | 53.8 | (1,1,-2,0) |
| 35.48 | 2.5303 | 53.8 | (2,-1,-1,0) |
| 44.66 | 2.0292 | 27.2 | (1,1,-2,1) |
| 44.66 | 2.0292 | 13.6 | (2,-1,-1,1) |
| 49.50 | 1.8414 | 16.7 | (0,2,-2,1) |
| 49.50 | 1.8414 | 33.4 | (2,0,-2,1) |
| 53.99 | 1.6984 | 16.4 | (0,0,0,2) |
| 62.37 | 1.4889 | 16.7 | (1,2,-3,1) |
| 62.37 | 1.4889 | 16.7 | (2,1,-3,1) |
| 62.37 | 1.4889 | 16.7 | (3,-1,-2,1) |
| 63.70 | 1.4609 | 10.0 | (0,3,-3,0) |
| 63.70 | 1.4609 | 10.0 | (3,-3,0,0) |
| 63.70 | 1.4609 | 10.0 | (3,0,-3,0) |
| 66.28 | 1.4102 | 17.8 | (1,-2,1,2) |
| 66.28 | 1.4102 | 35.6 | (2,-1,-1,2) |
| 70.12 | 1.3420 | 3.7 | (0,3,-3,1) |
| 70.12 | 1.3420 | 3.7 | (3,-3,0,1) |
| 70.12 | 1.3420 | 3.7 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
-0.49933
eV/atom
Energy/atom
-43.69141
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.6914
eV/atom
Volume/atom
25.11
ų
c/a Ratio
0.6712
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3998
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018580
μB/ų
Elastic Properties
KVRH
64.176
GPa
GVRH
30.596
GPa
Young's Modulus E
79.202
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.098
Vickers Hardness Est.
3.219
GPa
Ductility
Brittle
Anisotropy
0.324
Lame λ
43.779
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
0.3240
Homogeneous Poisson ν
0.2940
Debye Temperature
181.7
K
Sound Velocity
1,787.5
m/s
Homogeneity
0.2940
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30506
Reference Citation
The crystal structure and related material properties of CeHg2 were obtained from the Materials Project database (MP-ID: mp-30506, 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_CeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06066031
_cell_length_b 5.06066221
_cell_length_c 3.39687437
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999440
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHg2
_chemical_formula_sum 'Ce1 Hg2'
_cell_volume 75.33983740
_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
Ce Ce0 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
