Basic Information
Formula
Ac(InAu)3
MP-ID
mp-3295430
Elements
3
Sites
14
Density
11.6458
g/cm³
Volume
331.47
ų
Cell a
4.6685
Å
Cell b
7.7107
Å
Cell c
9.2083
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 9.60 | 9.2083 | 4.6 | (0,0,1) |
| 19.28 | 4.6041 | 2.7 | (0,0,2) |
| 22.49 | 3.9531 | 3.6 | (0,1,2) |
| 24.29 | 3.6638 | 4.7 | (1,1,1) |
| 25.04 | 3.5562 | 12.0 | (0,2,1) |
| 29.09 | 3.0694 | 3.2 | (0,0,3) |
| 29.61 | 3.0168 | 25.1 | (1,1,2) |
| 30.24 | 2.9559 | 7.5 | (0,2,2) |
| 31.37 | 2.8518 | 29.1 | (0,1,3) |
| 31.63 | 2.8290 | 100.0 | (1,2,1) |
| 34.99 | 2.5647 | 22.9 | (1,0,3) |
| 35.96 | 2.4974 | 7.7 | (1,2,2) |
| 36.29 | 2.4756 | 4.1 | (0,3,1) |
| 36.94 | 2.4336 | 2.2 | (1,1,3) |
| 37.45 | 2.4013 | 7.3 | (0,2,3) |
| 38.57 | 2.3342 | 40.3 | (2,0,0) |
| 39.13 | 2.3021 | 4.2 | (0,0,4) |
| 40.05 | 2.2516 | 7.9 | (1,3,0) |
| 41.28 | 2.1871 | 4.3 | (1,3,1) |
| 42.33 | 2.1354 | 31.5 | (1,2,3) |
| 43.85 | 2.0647 | 14.0 | (1,0,4) |
| 44.81 | 2.0227 | 13.7 | (1,3,2) |
| 45.11 | 2.0100 | 1.2 | (2,1,2) |
| 45.48 | 1.9944 | 2.0 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.62361
eV/atom
Energy/atom
-41.78477
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.7848
eV/atom
Volume/atom
23.68
ų
c/a Ratio
1.9724
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
In · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.475
Family
In-rich Multi-Component
Matrix Element
In · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295430
Reference Citation
The crystal structure and related material properties of Ac(InAu)3 were obtained from the Materials Project database (MP-ID: mp-3295430, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ac(InAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66847187
_cell_length_b 7.71072939
_cell_length_c 9.20826237
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac(InAu)3
_chemical_formula_sum 'Ac2 In6 Au6'
_cell_volume 331.47279697
_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 0.00000000 0.50000000 0.27521994 1.0
Ac Ac1 1 0.50000000 0.00000000 0.72478006 1.0
In In2 1 0.50000000 0.50000000 0.63306970 1.0
In In3 1 0.00000000 0.30230789 0.88672577 1.0
In In4 1 0.00000000 0.69769211 0.88672577 1.0
In In5 1 0.50000000 0.80230789 0.11327423 1.0
In In6 1 0.00000000 0.00000000 0.36693030 1.0
In In7 1 0.50000000 0.19769211 0.11327423 1.0
Au Au8 1 0.00000000 0.73698529 0.59115119 1.0
Au Au9 1 0.50000000 0.50000000 0.94465228 1.0
Au Au10 1 0.00000000 0.26301471 0.59115119 1.0
Au Au11 1 0.50000000 0.76301471 0.40884881 1.0
Au Au12 1 0.00000000 0.00000000 0.05534772 1.0
Au Au13 1 0.50000000 0.23698529 0.40884881 1.0
