Basic Information
Formula
Dy2PaCo2
MP-ID
mp-3250766
Elements
3
Sites
5
Density
10.8841
g/cm³
Volume
102.81
ų
Cell a
5.9425
Å
Cell b
5.9425
Å
Cell c
5.9425
Å
α Angle
145.11
°
β Angle
119.39
°
γ Angle
71.89
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 17.42 | 5.0898 | 7.8 | (1,0,0) |
| 18.44 | 4.8111 | 6.1 | (1,1,-1) |
| 26.68 | 3.3414 | 18.4 | (0,1,0) |
| 29.15 | 3.0633 | 1.6 | (0,0,1) |
| 29.79 | 2.9988 | 28.6 | (1,-1,1) |
| 31.63 | 2.8283 | 31.0 | (2,1,-1) |
| 31.63 | 2.8283 | 31.0 | (1,2,-2) |
| 34.72 | 2.5840 | 100.0 | (1,1,0) |
| 35.27 | 2.5449 | 1.6 | (2,0,0) |
| 35.27 | 2.5449 | 1.6 | (0,2,-2) |
| 37.38 | 2.4055 | 12.8 | (2,2,-2) |
| 37.74 | 2.3839 | 5.5 | (1,2,-1) |
| 40.42 | 2.2318 | 56.3 | (1,0,1) |
| 46.39 | 1.9574 | 1.6 | (2,-1,1) |
| 46.39 | 1.9574 | 1.6 | (1,-2,2) |
| 48.09 | 1.8919 | 3.8 | (2,2,-1) |
| 48.09 | 1.8919 | 3.8 | (1,3,-2) |
| 51.28 | 1.7816 | 15.4 | (1,-1,-1) |
| 54.05 | 1.6966 | 10.0 | (3,0,0) |
| 54.05 | 1.6966 | 10.0 | (0,3,-3) |
| 54.17 | 1.6933 | 10.4 | (2,3,-2) |
| 56.11 | 1.6392 | 4.2 | (2,0,1) |
| 56.11 | 1.6392 | 12.7 | (3,-1,0) |
| 57.46 | 1.6037 | 6.9 | (3,3,-3) |
Energy Properties
Formation Energy/atom
-0.25416
eV/atom
Energy/atom
-33.71177
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.7118
eV/atom
Volume/atom
20.56
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 · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.267%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2958
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250766
Reference Citation
The crystal structure and related material properties of Dy2PaCo2 were obtained from the Materials Project database (MP-ID: mp-3250766, 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_Dy2PaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94248941
_cell_length_b 5.94248837
_cell_length_c 5.94248835
_cell_angle_alpha 145.10845236
_cell_angle_beta 119.38576834
_cell_angle_gamma 71.88509510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2PaCo2
_chemical_formula_sum 'Dy2 Pa1 Co2'
_cell_volume 102.81395606
_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 0.30770661 0.80770661 0.50000000 1.0
Dy Dy1 1 0.69229339 0.19229339 0.50000000 1.0
Pa Pa2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.28278431 0.50000000 0.78278431 1.0
Co Co4 1 0.71721569 0.50000000 0.21721569 1.0
