Basic Information
Formula
NdHg2
MP-ID
mp-11468
Elements
2
Sites
3
Density
11.9188
g/cm³
Volume
75.99
ų
Cell a
4.9918
Å
Cell b
4.9918
Å
Cell c
3.5214
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 |
|---|---|---|---|
| 20.54 | 4.3230 | 3.7 | (1,0,-1,0) |
| 25.29 | 3.5214 | 17.4 | (0,0,0,1) |
| 32.80 | 2.7302 | 100.0 | (1,0,-1,1) |
| 35.98 | 2.4959 | 97.9 | (2,-1,-1,0) |
| 44.49 | 2.0363 | 24.5 | (2,-1,-1,1) |
| 49.48 | 1.8421 | 21.3 | (2,-2,0,1) |
| 49.48 | 1.8421 | 10.7 | (2,0,-2,1) |
| 51.93 | 1.7607 | 11.6 | (0,0,0,2) |
| 62.68 | 1.4822 | 26.3 | (3,-2,-1,1) |
| 62.68 | 1.4822 | 5.3 | (3,-1,-2,1) |
| 64.69 | 1.4410 | 6.0 | (0,3,-3,0) |
| 64.69 | 1.4410 | 12.1 | (3,0,-3,0) |
| 64.80 | 1.4387 | 36.0 | (2,-1,-1,2) |
| 70.63 | 1.3337 | 2.2 | (0,3,-3,1) |
| 70.63 | 1.3337 | 2.2 | (3,-3,0,1) |
| 70.63 | 1.3337 | 2.2 | (3,0,-3,1) |
| 76.30 | 1.2480 | 3.8 | (2,-4,2,0) |
| 76.30 | 1.2480 | 7.6 | (4,-2,-2,0) |
| 81.90 | 1.1763 | 1.5 | (2,-4,2,1) |
| 81.90 | 1.1763 | 1.5 | (2,2,-4,1) |
| 81.90 | 1.1763 | 1.5 | (4,-2,-2,1) |
| 85.57 | 1.1350 | 6.9 | (3,-4,1,1) |
| 85.57 | 1.1350 | 6.9 | (4,-1,-3,1) |
| 85.78 | 1.1328 | 6.9 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-0.52194
eV/atom
Energy/atom
-43.23982
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.2398
eV/atom
Volume/atom
25.33
ų
c/a Ratio
0.7054
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2258
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.002970
μB/ų
Elastic Properties
KVRH
55.521
GPa
GVRH
23.982
GPa
Young's Modulus E
62.891
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.315
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.879
Lame λ
39.533
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
0.703
Family
Binary Alloy
Matrix Element
Hg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11468
Reference Citation
The crystal structure and related material properties of NdHg2 were obtained from the Materials Project database (MP-ID: mp-11468, 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_NdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99178205
_cell_length_b 4.99178281
_cell_length_c 3.52135032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHg2
_chemical_formula_sum 'Nd1 Hg2'
_cell_volume 75.98907418
_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
Nd Nd0 1 0.00000000 -0.00000000 -0.00000000 1.0
Hg Hg1 1 0.66666700 0.33333300 0.49994145 1.0
Hg Hg2 1 0.33333300 0.66666700 0.50005855 1.0
