Ac3Sc
传统材料 TRAMP-ID: mp-985561 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ac3Sc
MP-ID
mp-985561
Elements
2
Sites
8
Density
7.5796
g/cm³
Volume
318.09
ų
Cell a
7.7254
Å
Cell b
7.7254
Å
Cell c
6.1543
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.23 | 6.6904 | 3.6 | (1,0,-1,0) |
| 19.60 | 4.5294 | 20.8 | (1,0,-1,1) |
| 23.03 | 3.8627 | 7.8 | (2,-1,-1,0) |
| 26.65 | 3.3452 | 23.3 | (2,0,-2,0) |
| 29.02 | 3.0772 | 25.2 | (0,0,0,2) |
| 30.41 | 2.9391 | 100.0 | (2,0,-2,1) |
| 35.50 | 2.5287 | 3.3 | (3,-1,-2,0) |
| 37.36 | 2.4068 | 4.8 | (2,-1,-1,2) |
| 38.49 | 2.3390 | 3.0 | (3,-1,-2,1) |
| 38.49 | 2.3390 | 1.5 | (3,-2,-1,1) |
| 39.80 | 2.2647 | 10.9 | (2,0,-2,2) |
| 39.80 | 2.2647 | 5.4 | (2,-2,0,2) |
| 40.45 | 2.2301 | 1.3 | (3,0,-3,0) |
| 46.29 | 1.9613 | 2.5 | (1,0,-1,3) |
| 46.48 | 1.9537 | 3.2 | (3,-1,-2,2) |
| 47.05 | 1.9313 | 20.1 | (4,-2,-2,0) |
| 50.55 | 1.8058 | 2.2 | (3,0,-3,2) |
| 51.44 | 1.7766 | 3.4 | (4,-1,-3,1) |
| 52.31 | 1.7488 | 15.0 | (2,0,-2,3) |
| 52.31 | 1.7488 | 7.5 | (2,-2,0,3) |
| 54.89 | 1.6726 | 3.2 | (4,0,-4,0) |
| 56.23 | 1.6358 | 23.9 | (4,-2,-2,2) |
| 57.06 | 1.6140 | 17.0 | (4,0,-4,1) |
| 57.88 | 1.5931 | 1.5 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
0.11935
eV/atom
Energy/atom
-54.20838
eV/atom
Energy above Hull
0.1194
eV/atom
Uncorrected Energy
-4.5546
eV/atom
Volume/atom
39.76
ų
c/a Ratio
0.7966
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
Ac · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.642
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985561
Reference Citation
The crystal structure and related material properties of Ac3Sc were obtained from the Materials Project database (MP-ID: mp-985561, 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_Ac3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72534969
_cell_length_b 7.72534969
_cell_length_c 6.15429100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Sc
_chemical_formula_sum 'Ac6 Sc2'
_cell_volume 318.08630060
_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 0.65671500 0.82835700 0.25000000 1.0
Ac Ac1 1 0.17164300 0.34328500 0.25000000 1.0
Ac Ac2 1 0.34328500 0.17164300 0.75000000 1.0
Ac Ac3 1 0.82835700 0.65671500 0.75000000 1.0
Ac Ac4 1 0.17164300 0.82835700 0.25000000 1.0
Ac Ac5 1 0.82835700 0.17164300 0.75000000 1.0
Sc Sc6 1 0.66666700 0.33333300 0.25000000 1.0
Sc Sc7 1 0.33333300 0.66666700 0.75000000 1.0
