Basic Information
Formula
Ac3Th
MP-ID
mp-985303
Elements
2
Sites
8
Density
9.1508
g/cm³
Volume
331.37
ų
Cell a
7.7795
Å
Cell b
7.7795
Å
Cell c
6.3223
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.46 | 3.3686 | 22.9 | (2,0,-2,0) |
| 28.23 | 3.1612 | 26.1 | (0,0,0,2) |
| 30.06 | 2.9730 | 100.0 | (2,0,-2,1) |
| 39.08 | 2.3051 | 16.7 | (2,0,-2,2) |
| 46.70 | 1.9449 | 20.3 | (4,-2,-2,0) |
| 51.13 | 1.7866 | 23.6 | (2,0,-2,3) |
| 54.48 | 1.6843 | 3.2 | (4,0,-4,0) |
| 55.47 | 1.6565 | 24.6 | (4,-2,-2,2) |
| 56.55 | 1.6275 | 17.4 | (4,0,-4,1) |
| 58.38 | 1.5806 | 3.6 | (0,0,0,4) |
| 62.48 | 1.4865 | 4.3 | (4,0,-4,2) |
| 65.20 | 1.4309 | 3.9 | (2,0,-2,4) |
| 71.74 | 1.3157 | 8.7 | (4,0,-4,3) |
| 74.53 | 1.2732 | 2.6 | (6,-2,-4,0) |
| 76.29 | 1.2482 | 14.6 | (6,-2,-4,1) |
| 77.88 | 1.2266 | 9.3 | (4,-2,-2,4) |
| 81.27 | 1.1838 | 6.4 | (2,0,-2,5) |
| 81.50 | 1.1810 | 4.1 | (6,-2,-4,2) |
| 83.96 | 1.1526 | 2.0 | (4,0,-4,4) |
| 86.72 | 1.1229 | 3.6 | (6,0,-6,0) |
Energy Properties
Formation Energy/atom
0.12970
eV/atom
Energy/atom
-69.71722
eV/atom
Energy above Hull
0.1297
eV/atom
Uncorrected Energy
-4.8146
eV/atom
Volume/atom
41.42
ų
c/a Ratio
0.8127
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1695
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000510
μB/ų
Elastic Properties
KVRH
32.211
GPa
GVRH
18.276
GPa
Young's Modulus E
46.108
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.762
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.131
Lame λ
20.027
GPa
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
0.555
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985303
Reference Citation
The crystal structure and related material properties of Ac3Th were obtained from the Materials Project database (MP-ID: mp-985303, 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_Ac3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77949586
_cell_length_b 7.77949586
_cell_length_c 6.32232700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Th
_chemical_formula_sum 'Ac6 Th2'
_cell_volume 331.36794859
_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 0.17066100 0.34132300 0.25000000 1.0
Ac Ac1 1 0.65867700 0.82933900 0.25000000 1.0
Ac Ac2 1 0.17066100 0.82933900 0.25000000 1.0
Ac Ac3 1 0.82933900 0.65867700 0.75000000 1.0
Ac Ac4 1 0.34132300 0.17066100 0.75000000 1.0
Ac Ac5 1 0.82933900 0.17066100 0.75000000 1.0
Th Th6 1 0.33333300 0.66666700 0.75000000 1.0
Th Th7 1 0.66666700 0.33333300 0.25000000 1.0
