AcDy3
传统材料 TRAMP-ID: mp-985301 · Space group: I4/mmm (#139)
Basic Information
Formula
AcDy3
MP-ID
mp-985301
Elements
2
Sites
4
Density
8.5418
g/cm³
Volume
138.90
ų
Cell a
6.3143
Å
Cell b
6.3143
Å
Cell c
6.3143
Å
α Angle
131.34
°
β Angle
131.34
°
γ Angle
71.27
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.13 | 4.6404 | 2.0 | (1,0,-1) |
| 29.88 | 2.9899 | 100.0 | (2,0,-1) |
| 34.48 | 2.6012 | 34.4 | (1,-1,1) |
| 34.97 | 2.5660 | 16.6 | (2,2,-2) |
| 49.56 | 1.8393 | 12.5 | (2,-2,0) |
| 49.92 | 1.8268 | 24.5 | (3,1,-3) |
| 58.96 | 1.5666 | 29.9 | (3,-1,-2) |
| 59.60 | 1.5512 | 14.4 | (3,3,-4) |
| 62.09 | 1.4950 | 12.8 | (4,0,-2) |
| 72.70 | 1.3006 | 4.0 | (2,-2,2) |
| 73.86 | 1.2830 | 1.9 | (4,4,-4) |
| 80.54 | 1.1927 | 6.2 | (4,-2,-1) |
| 81.10 | 1.1858 | 12.1 | (5,1,-4) |
| 83.01 | 1.1633 | 5.7 | (3,-3,1) |
| 83.29 | 1.1601 | 5.7 | (4,0,-4) |
| 84.13 | 1.1507 | 5.6 | (5,3,-5) |
Energy Properties
Formation Energy/atom
0.07124
eV/atom
Energy/atom
-41.07448
eV/atom
Energy above Hull
0.0712
eV/atom
Uncorrected Energy
-4.4141
eV/atom
Volume/atom
34.73
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
Dy · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.594
Family
Binary Alloy
Matrix Element
Dy · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985301
Reference Citation
The crystal structure and related material properties of AcDy3 were obtained from the Materials Project database (MP-ID: mp-985301, 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_AcDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31431517
_cell_length_b 6.31431517
_cell_length_c 6.31431517
_cell_angle_alpha 131.34458582
_cell_angle_beta 131.34458582
_cell_angle_gamma 71.26617318
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcDy3
_chemical_formula_sum 'Ac1 Dy3'
_cell_volume 138.90027974
_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 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.50000000 1.0
Dy Dy2 1 0.25000000 0.75000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
