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Hg3Rh

传统材料 TRA

MP-ID: mp-1184727 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Hg3Rh
MP-ID
mp-1184727
Elements
2
Sites
8
Density
14.7526
g/cm³
Volume
158.63
ų
Cell a
6.0124
Å
Cell b
6.0124
Å
Cell c
5.0672
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 22)
2θd (Å)Ihkl
24.51 3.6314 7.2 (1,0,-1,1)
29.72 3.0062 2.3 (2,-1,-1,0)
34.45 2.6035 23.1 (2,0,-2,0)
35.43 2.5336 28.7 (0,0,0,2)
38.89 2.3157 100.0 (2,0,-2,1)
46.90 1.9373 1.4 (2,-1,-1,2)
49.70 1.8345 1.0 (3,-1,-2,1)
50.25 1.8157 16.1 (2,0,-2,2)
59.47 1.5542 1.2 (3,-1,-2,2)
61.71 1.5031 11.5 (4,-2,-2,0)
61.71 1.5031 5.8 (2,2,-4,0)
65.92 1.4170 21.5 (2,0,-2,3)
72.63 1.3017 1.8 (4,0,-4,0)
73.22 1.2927 21.1 (4,-2,-2,2)
74.97 1.2668 3.4 (0,0,0,4)
75.39 1.2608 4.9 (4,-4,0,1)
75.39 1.2608 9.7 (4,0,-4,1)
83.07 1.1627 1.1 (5,-2,-3,1)
83.49 1.1579 1.3 (4,-4,0,2)
83.49 1.1579 2.5 (4,0,-4,2)
85.18 1.1391 1.2 (2,-2,0,4)
85.18 1.1391 2.5 (2,0,-2,4)
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Energy Properties

Formation Energy/atom
0.21194
eV/atom
Energy/atom
-42.84797
eV/atom
Energy above Hull
0.2244
eV/atom
Uncorrected Energy
-1.8444
eV/atom
Volume/atom
19.83
ų
c/a Ratio
0.8428

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.572
Family
Binary Alloy
Matrix Element
Hg · 0.750

Related Tasks

Related computation task IDs (5)
aaadodym aaadvwac aaaefsqy aaaeqdru aaafbeiy

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1184727
Reference Citation

The crystal structure and related material properties of Hg3Rh were obtained from the Materials Project database (MP-ID: mp-1184727, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Hg3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01242047
_cell_length_b   6.01242047
_cell_length_c   5.06721600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Rh
_chemical_formula_sum   'Hg6 Rh2'
_cell_volume   158.63489147
_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
  Hg  Hg0  1  0.17092500  0.34184900  0.25000000  1.0
  Hg  Hg1  1  0.65815100  0.82907500  0.25000000  1.0
  Hg  Hg2  1  0.17092500  0.82907500  0.25000000  1.0
  Hg  Hg3  1  0.82907500  0.65815100  0.75000000  1.0
  Hg  Hg4  1  0.34184900  0.17092500  0.75000000  1.0
  Hg  Hg5  1  0.82907500  0.17092500  0.75000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  0.75000000  1.0
  Rh  Rh7  1  0.66666700  0.33333300  0.25000000  1.0
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