AcAu6
传统材料 TRAMP-ID: mp-3293869 · Space group: C2/c (#15)
Basic Information
Formula
AcAu6
MP-ID
mp-3293869
Elements
2
Sites
14
Density
16.0547
g/cm³
Volume
291.43
ų
Cell a
5.7221
Å
Cell b
5.7221
Å
Cell c
9.0279
Å
α Angle
83.21
°
β Angle
83.21
°
γ Angle
90.17
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 17.49 | 5.0713 | 3.1 | (1,0,1) |
| 19.51 | 4.5488 | 5.1 | (1,0,-1) |
| 19.95 | 4.4502 | 1.1 | (0,0,2) |
| 26.88 | 3.3164 | 1.7 | (1,0,-2) |
| 27.44 | 3.2507 | 3.3 | (1,1,2) |
| 29.82 | 2.9962 | 15.8 | (1,-1,2) |
| 31.49 | 2.8406 | 4.0 | (0,2,0) |
| 31.49 | 2.8406 | 4.0 | (2,0,0) |
| 31.91 | 2.8049 | 4.1 | (2,0,1) |
| 32.33 | 2.7690 | 25.2 | (1,0,3) |
| 32.58 | 2.7481 | 29.6 | (1,1,-2) |
| 34.26 | 2.6171 | 25.7 | (0,2,-1) |
| 34.26 | 2.6171 | 25.7 | (2,0,-1) |
| 35.08 | 2.5584 | 27.2 | (2,-1,0) |
| 35.40 | 2.5359 | 17.2 | (1,2,1) |
| 35.40 | 2.5359 | 17.2 | (2,1,1) |
| 35.40 | 2.5356 | 63.8 | (2,0,2) |
| 35.58 | 2.5234 | 11.3 | (2,1,0) |
| 35.78 | 2.5097 | 51.9 | (1,0,-3) |
| 36.00 | 2.4947 | 1.2 | (1,-2,-1) |
| 36.00 | 2.4947 | 1.2 | (2,-1,1) |
| 37.08 | 2.4245 | 100.0 | (2,-1,-1) |
| 37.57 | 2.3938 | 25.0 | (1,-1,3) |
| 38.10 | 2.3622 | 65.1 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.49607
eV/atom
Energy/atom
-53.65997
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-53.6600
eV/atom
Volume/atom
20.82
ų
c/a Ratio
1.5777
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.789
Family
Binary Alloy
Matrix Element
Au · 0.857
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293869
Reference Citation
The crystal structure and related material properties of AcAu6 were obtained from the Materials Project database (MP-ID: mp-3293869, 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_AcAu6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72213877
_cell_length_b 5.72213942
_cell_length_c 9.02789213
_cell_angle_alpha 83.21133113
_cell_angle_beta 83.21133194
_cell_angle_gamma 90.17273292
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcAu6
_chemical_formula_sum 'Ac2 Au12'
_cell_volume 291.42547393
_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 0.70242587 0.29757413 0.25000000 1.0
Ac Ac1 1 0.29757413 0.70242587 0.75000000 1.0
Au Au2 1 0.23163569 0.38312916 0.08314959 1.0
Au Au3 1 0.61687084 0.76836431 0.41685041 1.0
Au Au4 1 0.97316669 0.82782206 0.13262774 1.0
Au Au5 1 0.82782206 0.97316669 0.63262774 1.0
Au Au6 1 0.02683331 0.17217794 0.86737226 1.0
Au Au7 1 0.17277640 0.53441742 0.37431581 1.0
Au Au8 1 0.46558258 0.82722360 0.12568419 1.0
Au Au9 1 0.17217794 0.02683331 0.36737226 1.0
Au Au10 1 0.38312916 0.23163569 0.58314959 1.0
Au Au11 1 0.53441742 0.17277640 0.87431581 1.0
Au Au12 1 0.76836431 0.61687084 0.91685041 1.0
Au Au13 1 0.82722360 0.46558258 0.62568419 1.0
