Basic Information
Formula
DyBPd3
MP-ID
mp-10060
Elements
3
Sites
5
Density
10.1484
g/cm³
Volume
80.60
ų
Cell a
4.3196
Å
Cell b
4.3196
Å
Cell c
4.3196
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.56 | 4.3196 | 2.2 | (1,0,0) |
| 29.24 | 3.0544 | 4.1 | (1,1,0) |
| 36.01 | 2.4939 | 100.0 | (1,1,1) |
| 41.83 | 2.1598 | 52.5 | (2,0,0) |
| 47.04 | 1.9318 | 1.3 | (2,1,0) |
| 51.85 | 1.7635 | 1.7 | (2,1,1) |
| 60.64 | 1.5272 | 34.5 | (2,2,0) |
| 72.59 | 1.3024 | 38.0 | (3,1,1) |
| 76.38 | 1.2470 | 11.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.66013
eV/atom
Energy/atom
-22.30204
eV/atom
Energy above Hull
0.1129
eV/atom
Uncorrected Energy
-5.9903
eV/atom
Volume/atom
16.12
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
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
143.573
GPa
GVRH
17.014
GPa
Young's Modulus E
49.102
GPa
Poisson Ratio ν
0.443
Pugh Ratio K/G
8.439
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
13.674
Lame λ
132.230
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.200
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.459
Family
Interstitial Alloy
Matrix Element
Pd · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10060
Reference Citation
The crystal structure and related material properties of DyBPd3 were obtained from the Materials Project database (MP-ID: mp-10060, 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_DyBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31957100
_cell_length_b 4.31957100
_cell_length_c 4.31957100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyBPd3
_chemical_formula_sum 'Dy1 B1 Pd3'
_cell_volume 80.59755188
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1.0
