Ac3Dy
传统材料 TRAMP-ID: mp-1183103 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ac3Dy
MP-ID
mp-1183103
Elements
2
Sites
8
Density
8.3761
g/cm³
Volume
334.44
ų
Cell a
7.7986
Å
Cell b
7.7986
Å
Cell c
6.3497
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 |
|---|---|---|---|
| 19.19 | 4.6262 | 2.0 | (1,0,-1,1) |
| 26.39 | 3.3769 | 22.9 | (2,0,-2,0) |
| 28.11 | 3.1749 | 26.2 | (0,0,0,2) |
| 29.97 | 2.9815 | 100.0 | (2,0,-2,1) |
| 38.94 | 2.3131 | 16.7 | (2,0,-2,2) |
| 46.58 | 1.9497 | 20.2 | (4,-2,-2,0) |
| 50.92 | 1.7934 | 23.6 | (2,0,-2,3) |
| 54.33 | 1.6885 | 1.1 | (4,-4,0,0) |
| 54.33 | 1.6885 | 2.2 | (4,0,-4,0) |
| 55.29 | 1.6614 | 24.6 | (4,-2,-2,2) |
| 56.39 | 1.6318 | 17.4 | (4,0,-4,1) |
| 58.11 | 1.5874 | 3.6 | (0,0,0,4) |
| 62.28 | 1.4908 | 1.4 | (4,-4,0,2) |
| 62.28 | 1.4908 | 2.9 | (4,0,-4,2) |
| 64.91 | 1.4366 | 3.8 | (2,0,-2,4) |
| 71.47 | 1.3199 | 8.7 | (4,0,-4,3) |
| 74.31 | 1.2764 | 1.7 | (6,-2,-4,0) |
| 76.06 | 1.2513 | 9.7 | (6,-2,-4,1) |
| 76.06 | 1.2513 | 4.9 | (4,2,-6,1) |
| 77.55 | 1.2310 | 9.3 | (4,-2,-2,4) |
| 80.87 | 1.1887 | 2.1 | (2,-2,0,5) |
| 80.87 | 1.1887 | 4.2 | (2,0,-2,5) |
| 81.23 | 1.1842 | 4.1 | (6,-2,-4,2) |
| 83.61 | 1.1566 | 1.9 | (4,0,-4,4) |
Energy Properties
Formation Energy/atom
0.06846
eV/atom
Energy/atom
-59.40510
eV/atom
Energy above Hull
0.0685
eV/atom
Uncorrected Energy
-4.1741
eV/atom
Volume/atom
41.81
ų
c/a Ratio
0.8142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0428
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
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
0.596
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183103
Reference Citation
The crystal structure and related material properties of Ac3Dy were obtained from the Materials Project database (MP-ID: mp-1183103, 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_Ac3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79861637
_cell_length_b 7.79861637
_cell_length_c 6.34972800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000316
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Dy
_chemical_formula_sum 'Ac6 Dy2'
_cell_volume 334.44203258
_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 0.16947900 0.33895800 0.25000000 1.0
Ac Ac1 1 0.66104200 0.83052100 0.25000000 1.0
Ac Ac2 1 0.16947900 0.83052100 0.25000000 1.0
Ac Ac3 1 0.83052100 0.66104200 0.75000000 1.0
Ac Ac4 1 0.33895800 0.16947900 0.75000000 1.0
Ac Ac5 1 0.83052100 0.16947900 0.75000000 1.0
Dy Dy6 1 0.33333300 0.66666700 0.75000000 1.0
Dy Dy7 1 0.66666700 0.33333300 0.25000000 1.0
