Basic Information
Formula
PmDyCu2
MP-ID
mp-983426
Elements
3
Sites
4
Density
8.4857
g/cm³
Volume
85.04
ų
Cell a
4.9361
Å
Cell b
4.9361
Å
Cell c
4.9361
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 25.52 | 3.4904 | 35.4 | (1,1,0) |
| 36.40 | 2.4681 | 100.0 | (1,0,-1) |
| 36.40 | 2.4680 | 100.0 | (2,1,1) |
| 44.98 | 2.0152 | 8.0 | (2,0,0) |
| 44.99 | 2.0151 | 2.7 | (2,2,2) |
| 52.43 | 1.7452 | 23.1 | (2,0,2) |
| 52.43 | 1.7452 | 11.5 | (2,2,0) |
| 59.19 | 1.5610 | 1.3 | (1,-2,-1) |
| 59.19 | 1.5610 | 6.3 | (2,1,-1) |
| 59.19 | 1.5609 | 6.3 | (3,1,2) |
| 59.19 | 1.5609 | 1.3 | (3,2,1) |
| 65.51 | 1.4250 | 17.4 | (2,-1,-1) |
| 65.51 | 1.4249 | 34.7 | (3,1,0) |
| 65.51 | 1.4249 | 17.4 | (3,3,2) |
| 77.32 | 1.2340 | 3.6 | (2,-2,0) |
| 77.32 | 1.2340 | 7.1 | (2,0,-2) |
| 77.32 | 1.2340 | 10.7 | (4,2,2) |
| 83.00 | 1.1635 | 3.1 | (3,0,-1) |
| 83.00 | 1.1635 | 3.1 | (3,3,0) |
| 83.00 | 1.1634 | 1.0 | (4,3,3) |
| 88.61 | 1.1038 | 12.9 | (3,-1,2) |
| 88.61 | 1.1038 | 2.6 | (3,2,-1) |
| 88.61 | 1.1038 | 10.3 | (4,1,3) |
| 88.61 | 1.1038 | 5.2 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.20710
eV/atom
Energy/atom
-21.01110
eV/atom
Energy above Hull
0.0002
eV/atom
Uncorrected Energy
-21.0111
eV/atom
Volume/atom
21.26
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Cu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.594
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983426
Reference Citation
The crystal structure and related material properties of PmDyCu2 were obtained from the Materials Project database (MP-ID: mp-983426, 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_PmDyCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93608183
_cell_length_b 4.93608199
_cell_length_c 4.93608200
_cell_angle_alpha 60.00121464
_cell_angle_beta 60.00121492
_cell_angle_gamma 60.00121795
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyCu2
_chemical_formula_sum 'Pm1 Dy1 Cu2'
_cell_volume 85.04407366
_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
Pm Pm0 1 0.75000075 0.75000074 0.75000072 1.0
Dy Dy1 1 0.25000005 0.25000007 0.25000007 1.0
Cu Cu2 1 0.49999900 0.49999920 0.49999908 1.0
Cu Cu3 1 0.00000020 -0.00000001 0.00000012 1.0
