Basic Information
Formula
Th6SiAu7
MP-ID
mp-3295441
Elements
3
Sites
14
Density
13.5577
g/cm³
Volume
342.83
ų
Cell a
8.2510
Å
Cell b
8.2510
Å
Cell c
8.2510
Å
α Angle
113.94
°
β Angle
113.94
°
γ Angle
113.94
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 12.80 | 6.9174 | 4.3 | (1,0,-1) |
| 16.09 | 5.5097 | 1.7 | (1,0,0) |
| 20.61 | 4.3097 | 1.0 | (1,1,-1) |
| 20.61 | 4.3097 | 2.1 | (1,-1,1) |
| 24.33 | 3.6579 | 2.1 | (2,0,-1) |
| 24.33 | 3.6579 | 4.2 | (2,-1,0) |
| 25.76 | 3.4587 | 1.6 | (2,0,-2) |
| 29.75 | 3.0033 | 6.9 | (1,1,0) |
| 29.75 | 3.0033 | 13.8 | (1,0,1) |
| 30.52 | 2.9294 | 42.6 | (2,1,-2) |
| 32.50 | 2.7549 | 6.2 | (2,0,0) |
| 33.21 | 2.6975 | 18.5 | (3,-1,-1) |
| 34.30 | 2.6145 | 100.0 | (3,-1,-2) |
| 35.06 | 2.5594 | 29.1 | (2,1,-1) |
| 35.06 | 2.5594 | 58.2 | (2,-1,1) |
| 35.73 | 2.5131 | 34.2 | (3,0,-2) |
| 39.75 | 2.2677 | 21.5 | (3,0,-1) |
| 40.35 | 2.2354 | 1.3 | (2,2,-3) |
| 40.35 | 2.2354 | 2.6 | (3,-2,-2) |
| 41.93 | 2.1549 | 1.0 | (2,2,-2) |
| 41.93 | 2.1549 | 2.1 | (2,-2,2) |
| 42.50 | 2.1271 | 2.3 | (3,1,-3) |
| 42.50 | 2.1271 | 4.6 | (3,-1,-3) |
| 44.01 | 2.0574 | 8.0 | (3,1,-2) |
Energy Properties
Formation Energy/atom
-0.75718
eV/atom
Energy/atom
-58.16575
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-58.1658
eV/atom
Volume/atom
24.49
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
0.0029
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
Au · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.071
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.652
Family
Interstitial Alloy
Matrix Element
Au · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295441
Reference Citation
The crystal structure and related material properties of Th6SiAu7 were obtained from the Materials Project database (MP-ID: mp-3295441, 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_Th6SiAu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25095624
_cell_length_b 8.25095657
_cell_length_c 8.25095685
_cell_angle_alpha 113.93811786
_cell_angle_beta 113.93811535
_cell_angle_gamma 113.93810013
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th6SiAu7
_chemical_formula_sum 'Th6 Si1 Au7'
_cell_volume 342.82889247
_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
Th Th0 1 0.02637417 0.39502985 0.27578940 1.0
Th Th1 1 0.39502985 0.27578940 0.02637417 1.0
Th Th2 1 0.72421060 0.97362583 0.60497015 1.0
Th Th3 1 0.27578940 0.02637417 0.39502985 1.0
Th Th4 1 0.60497015 0.72421060 0.97362583 1.0
Th Th5 1 0.97362583 0.60497015 0.72421060 1.0
Si Si6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
Au Au8 1 0.43417518 0.93356692 0.76653007 1.0
Au Au9 1 0.93356692 0.76653007 0.43417518 1.0
Au Au10 1 0.23346993 0.56582482 0.06643308 1.0
Au Au11 1 0.76653007 0.43417518 0.93356692 1.0
Au Au12 1 0.06643308 0.23346993 0.56582482 1.0
Au Au13 1 0.56582482 0.06643308 0.23346993 1.0
