AcTh
传统材料 TRAMP-ID: mp-1183157 · Space group: P-6m2 (#187)
Basic Information
Formula
AcTh
MP-ID
mp-1183157
Elements
2
Sites
2
Density
10.1541
g/cm³
Volume
75.07
ų
Cell a
3.7422
Å
Cell b
3.7422
Å
Cell c
6.1896
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 27.52 | 3.2409 | 11.4 | (0,1,-1,0) |
| 27.52 | 3.2409 | 22.8 | (1,0,-1,0) |
| 28.85 | 3.0948 | 40.5 | (0,0,0,2) |
| 31.15 | 2.8711 | 50.0 | (0,1,-1,1) |
| 31.15 | 2.8711 | 100.0 | (1,0,-1,1) |
| 40.29 | 2.2382 | 8.4 | (0,1,-1,2) |
| 40.29 | 2.2382 | 8.4 | (1,0,-1,2) |
| 40.29 | 2.2382 | 8.4 | (1,-1,0,2) |
| 48.66 | 1.8711 | 9.9 | (1,1,-2,0) |
| 48.66 | 1.8711 | 9.9 | (1,-2,1,0) |
| 48.66 | 1.8711 | 9.9 | (2,-1,-1,0) |
| 52.58 | 1.7404 | 11.9 | (0,1,-1,3) |
| 52.58 | 1.7404 | 11.9 | (1,0,-1,3) |
| 52.58 | 1.7404 | 11.9 | (1,-1,0,3) |
| 56.82 | 1.6204 | 1.6 | (0,2,-2,0) |
| 56.82 | 1.6204 | 1.6 | (2,0,-2,0) |
| 56.82 | 1.6204 | 1.6 | (2,-2,0,0) |
| 57.56 | 1.6012 | 12.2 | (1,1,-2,2) |
| 57.56 | 1.6012 | 12.2 | (1,-2,1,2) |
| 57.56 | 1.6012 | 12.2 | (2,-1,-1,2) |
| 58.92 | 1.5676 | 8.5 | (0,2,-2,1) |
| 58.92 | 1.5676 | 8.5 | (2,0,-2,1) |
| 58.92 | 1.5676 | 8.5 | (2,-2,0,1) |
| 59.76 | 1.5474 | 5.5 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.16788
eV/atom
Energy/atom
-70.88849
eV/atom
Energy above Hull
0.1679
eV/atom
Uncorrected Energy
-5.5996
eV/atom
Volume/atom
37.53
ų
c/a Ratio
1.6540
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0073
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.432
Family
Binary Alloy
Matrix Element
Ac · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183157
Reference Citation
The crystal structure and related material properties of AcTh were obtained from the Materials Project database (MP-ID: mp-1183157, 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_AcTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74223600
_cell_length_b 3.74224204
_cell_length_c 6.18960300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99992889
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcTh
_chemical_formula_sum 'Ac1 Th1'
_cell_volume 75.06833500
_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
Ac Ac0 1 0.66666500 0.33333400 0.75000000 1.0
Th Th1 1 0.33333300 0.66666700 0.25000100 1.0
