LaHg2
传统材料 TRAMP-ID: mp-11463 · Space group: P6/mmm (#191)
Basic Information
Formula
LaHg2
MP-ID
mp-11463
Elements
2
Sites
3
Density
11.3509
g/cm³
Volume
79.01
ų
Cell a
5.0661
Å
Cell b
5.0636
Å
Cell c
3.5561
Å
α Angle
90.00
°
β Angle
89.99
°
γ Angle
119.99
°
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 |
|---|---|---|---|
| 20.24 | 4.3878 | 5.1 | (1,0,-1,0) |
| 20.25 | 4.3860 | 5.1 | (1,-1,0,0) |
| 20.25 | 4.3857 | 5.1 | (0,1,-1,0) |
| 25.04 | 3.5561 | 57.3 | (0,0,0,1) |
| 32.40 | 2.7629 | 49.2 | (1,0,-1,1) |
| 32.41 | 2.7626 | 50.3 | (1,0,-1,-1) |
| 32.41 | 2.7623 | 50.3 | (1,-1,0,1) |
| 32.41 | 2.7622 | 50.3 | (0,1,-1,1) |
| 32.41 | 2.7622 | 49.2 | (1,-1,0,-1) |
| 32.41 | 2.7621 | 49.2 | (0,1,-1,-1) |
| 35.44 | 2.5330 | 100.0 | (2,-1,-1,0) |
| 35.44 | 2.5328 | 100.0 | (1,1,-2,0) |
| 35.46 | 2.5318 | 99.9 | (1,-2,1,0) |
| 43.88 | 2.0632 | 13.6 | (2,-1,-1,1) |
| 43.88 | 2.0631 | 13.6 | (1,1,-2,1) |
| 43.89 | 2.0631 | 13.6 | (2,-1,-1,-1) |
| 43.89 | 2.0630 | 13.6 | (1,1,-2,-1) |
| 43.90 | 2.0625 | 13.6 | (1,-2,1,1) |
| 43.90 | 2.0625 | 13.6 | (1,-2,1,-1) |
| 48.77 | 1.8673 | 16.2 | (2,0,-2,1) |
| 48.77 | 1.8671 | 15.9 | (2,0,-2,-1) |
| 48.79 | 1.8667 | 15.8 | (2,-2,0,1) |
| 48.79 | 1.8666 | 16.2 | (2,-2,0,-1) |
| 48.79 | 1.8665 | 15.9 | (0,2,-2,1) |
Energy Properties
Formation Energy/atom
-0.57761
eV/atom
Energy/atom
-43.40440
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.4044
eV/atom
Volume/atom
26.34
ų
c/a Ratio
0.7020
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2844
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.003600
μB/ų
Elastic Properties
Elastic data not available
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-11463
Reference Citation
The crystal structure and related material properties of LaHg2 were obtained from the Materials Project database (MP-ID: mp-11463, 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_LaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06606447
_cell_length_b 5.06356867
_cell_length_c 3.55610241
_cell_angle_alpha 90.00029864
_cell_angle_beta 89.99471514
_cell_angle_gamma 119.98895305
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHg2
_chemical_formula_sum 'La1 Hg2'
_cell_volume 79.00974119
_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
La La0 1 0.00000044 0.00000040 0.00000025 1.0
Hg Hg1 1 0.66670979 0.33335458 0.50087149 1.0
Hg Hg2 1 0.33328977 0.66664601 0.49912826 1.0
