Basic Information
Formula
DyNiP
MP-ID
mp-1102152
Elements
3
Sites
12
Density
8.3614
g/cm³
Volume
200.32
ų
Cell a
3.8732
Å
Cell b
3.8732
Å
Cell c
15.4190
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
Yes
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.07 | 3.8548 | 4.3 | (0,0,0,4) |
| 26.57 | 3.3543 | 30.2 | (1,0,-1,0) |
| 27.21 | 3.2776 | 2.2 | (1,0,-1,1) |
| 31.86 | 2.8090 | 1.0 | (1,0,-1,3) |
| 35.48 | 2.5304 | 100.0 | (1,0,-1,4) |
| 39.70 | 2.2702 | 1.2 | (1,0,-1,5) |
| 46.92 | 1.9366 | 33.9 | (2,-1,-1,0) |
| 47.15 | 1.9274 | 11.1 | (0,0,0,8) |
| 52.91 | 1.7305 | 3.5 | (2,-1,-1,4) |
| 54.73 | 1.6771 | 4.4 | (2,0,-2,0) |
| 54.94 | 1.6711 | 8.7 | (1,0,-1,8) |
| 60.17 | 1.5379 | 14.2 | (2,0,-2,4) |
| 60.17 | 1.5379 | 7.1 | (2,-2,0,4) |
| 68.71 | 1.3661 | 21.0 | (2,-1,-1,8) |
| 74.90 | 1.2678 | 1.2 | (2,1,-3,0) |
| 74.90 | 1.2678 | 2.4 | (3,-1,-2,0) |
| 75.08 | 1.2652 | 3.5 | (2,0,-2,8) |
| 79.60 | 1.2043 | 18.9 | (3,-1,-2,4) |
| 79.96 | 1.1999 | 9.3 | (1,0,-1,12) |
| 87.18 | 1.1181 | 5.7 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-1.21359
eV/atom
Energy/atom
-6.48492
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9874
eV/atom
Volume/atom
16.69
ų
c/a Ratio
3.9810
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
Dy · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Dy-rich Multi-Component
Matrix Element
Dy · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102152
Reference Citation
The crystal structure and related material properties of DyNiP were obtained from the Materials Project database (MP-ID: mp-1102152, 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_DyNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87316227
_cell_length_b 3.87316227
_cell_length_c 15.41899912
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999750
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiP
_chemical_formula_sum 'Dy4 Ni4 P4'
_cell_volume 200.31718672
_cell_formula_units_Z 4
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 0.50000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy2 1 0.00000000 0.00000000 0.25000000 1.0
Dy Dy3 1 0.00000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.33333300 0.66666700 0.37183159 1.0
Ni Ni5 1 0.66666700 0.33333300 0.62816841 1.0
Ni Ni6 1 0.66666700 0.33333300 0.87183159 1.0
Ni Ni7 1 0.33333300 0.66666700 0.12816841 1.0
P P8 1 0.33333300 0.66666700 0.87693376 1.0
P P9 1 0.66666700 0.33333300 0.12306624 1.0
P P10 1 0.66666700 0.33333300 0.37693376 1.0
P P11 1 0.33333300 0.66666700 0.62306624 1.0
