Ac3Hg
传统材料 TRAMP-ID: mp-985291 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ac3Hg
MP-ID
mp-985291
Elements
2
Sites
8
Density
9.6316
g/cm³
Volume
303.98
ų
Cell a
7.7050
Å
Cell b
7.7050
Å
Cell c
5.9126
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.07 | 4.4253 | 1.0 | (1,0,-1,1) |
| 26.72 | 3.3363 | 23.8 | (2,0,-2,0) |
| 30.23 | 2.9563 | 23.8 | (0,0,0,2) |
| 30.77 | 2.9057 | 100.0 | (2,0,-2,1) |
| 35.60 | 2.5220 | 1.2 | (3,-1,-2,0) |
| 40.78 | 2.2126 | 5.3 | (2,-2,0,2) |
| 40.78 | 2.2126 | 10.6 | (2,0,-2,2) |
| 43.47 | 2.0818 | 1.7 | (3,0,-3,1) |
| 47.18 | 1.9262 | 13.4 | (4,-2,-2,0) |
| 47.18 | 1.9262 | 6.7 | (2,2,-4,0) |
| 47.38 | 1.9187 | 1.1 | (3,-1,-2,2) |
| 54.04 | 1.6969 | 21.3 | (2,0,-2,3) |
| 55.05 | 1.6682 | 3.1 | (4,0,-4,0) |
| 57.07 | 1.6139 | 23.2 | (4,-2,-2,2) |
| 57.39 | 1.6055 | 16.8 | (4,0,-4,1) |
| 62.87 | 1.4781 | 3.1 | (0,0,0,4) |
| 64.10 | 1.4528 | 4.0 | (4,0,-4,2) |
| 69.56 | 1.3514 | 3.4 | (2,0,-2,4) |
| 74.52 | 1.2733 | 7.9 | (4,0,-4,3) |
| 75.37 | 1.2610 | 1.6 | (6,-2,-4,0) |
| 77.38 | 1.2333 | 8.9 | (6,-2,-4,1) |
| 77.38 | 1.2333 | 4.4 | (4,2,-6,1) |
| 82.21 | 1.1727 | 8.4 | (4,-2,-2,4) |
| 83.31 | 1.1599 | 2.5 | (6,-2,-4,2) |
Energy Properties
Formation Energy/atom
-0.09136
eV/atom
Energy/atom
-63.91142
eV/atom
Energy above Hull
0.0677
eV/atom
Uncorrected Energy
-3.2379
eV/atom
Volume/atom
38.00
ų
c/a Ratio
0.7674
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0506
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.596
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985291
Reference Citation
The crystal structure and related material properties of Ac3Hg were obtained from the Materials Project database (MP-ID: mp-985291, 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_Ac3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70495632
_cell_length_b 7.70495632
_cell_length_c 5.91254900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Hg
_chemical_formula_sum 'Ac6 Hg2'
_cell_volume 303.98050672
_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
Ac Ac0 1 0.17596900 0.35193900 0.25000000 1.0
Ac Ac1 1 0.64806100 0.82403100 0.25000000 1.0
Ac Ac2 1 0.17596900 0.82403100 0.25000000 1.0
Ac Ac3 1 0.82403100 0.64806100 0.75000000 1.0
Ac Ac4 1 0.35193900 0.17596900 0.75000000 1.0
Ac Ac5 1 0.82403100 0.17596900 0.75000000 1.0
Hg Hg6 1 0.33333300 0.66666700 0.75000000 1.0
Hg Hg7 1 0.66666700 0.33333300 0.25000000 1.0
