Nd3Hg
Traditional Materials TRAMP-ID: mp-976417 · Space group: I4/mmm (#139)
Basic Information
Formula
Nd3Hg
MP-ID
mp-976417
Elements
2
Sites
4
Density
8.6906
g/cm³
Volume
121.01
ų
Cell a
6.1641
Å
Cell b
6.1641
Å
Cell c
6.1641
Å
α Angle
133.53
°
β Angle
133.53
°
γ Angle
67.83
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.22 | 4.3926 | 2.0 | (1,0,0) |
| 31.34 | 2.8541 | 100.0 | (1,1,0) |
| 35.08 | 2.5577 | 18.5 | (2,2,-2) |
| 36.96 | 2.4319 | 32.2 | (1,-1,1) |
| 51.88 | 1.7624 | 24.5 | (3,1,-1) |
| 53.27 | 1.7196 | 11.3 | (0,0,2) |
| 60.61 | 1.5277 | 15.4 | (3,3,-2) |
| 63.12 | 1.4729 | 27.2 | (2,0,1) |
| 65.40 | 1.4271 | 12.2 | (2,2,0) |
| 74.14 | 1.2789 | 2.1 | (4,4,-4) |
| 78.69 | 1.2159 | 3.6 | (2,-2,2) |
| 84.91 | 1.1421 | 12.2 | (4,2,-1) |
| 85.86 | 1.1319 | 6.0 | (5,3,-3) |
| 87.13 | 1.1186 | 5.8 | (1,1,2) |
| 89.18 | 1.0982 | 5.6 | (4,0,0) |
Energy Properties
Formation Energy/atom
-0.23437
eV/atom
Energy/atom
-34.63982
eV/atom
Energy above Hull
0.0808
eV/atom
Uncorrected Energy
-3.8090
eV/atom
Volume/atom
30.25
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0151
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.588
Family
Binary Alloy
Matrix Element
Nd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976417
Reference Citation
The crystal structure and related material properties of Nd3Hg were obtained from the Materials Project database (MP-ID: mp-976417, 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_Nd3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16407940
_cell_length_b 6.16407940
_cell_length_c 6.16407940
_cell_angle_alpha 133.52803127
_cell_angle_beta 133.52803127
_cell_angle_gamma 67.82611466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Hg
_chemical_formula_sum 'Nd3 Hg1'
_cell_volume 121.00928869
_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 0.75000000 0.25000000 0.50000000 1.0
Nd Nd1 1 0.25000000 0.75000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
