YNiP
Elasticity Data ELAMP-ID: mp-961657 · Space group: F-43m (#216)
Basic Information
Formula
YNiP
MP-ID
mp-961657
Elements
3
Sites
3
Density
5.5713
g/cm³
Volume
53.22
ų
Cell a
4.2222
Å
Cell b
4.2222
Å
Cell c
4.2222
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.84 | 3.4474 | 60.0 | (1,1,1) |
| 29.93 | 2.9856 | 12.6 | (1,1,0) |
| 42.84 | 2.1111 | 100.0 | (2,1,1) |
| 50.71 | 1.8004 | 27.6 | (2,2,1) |
| 53.13 | 1.7237 | 3.1 | (2,2,2) |
| 62.19 | 1.4928 | 15.7 | (2,2,0) |
| 68.50 | 1.3699 | 10.5 | (3,2,2) |
| 70.53 | 1.3352 | 4.2 | (3,2,1) |
| 78.47 | 1.2189 | 31.1 | (3,3,2) |
| 84.27 | 1.1491 | 7.7 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.90559
eV/atom
Energy/atom
-6.80715
eV/atom
Energy above Hull
0.2998
eV/atom
Uncorrected Energy
-6.8072
eV/atom
Volume/atom
17.74
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.603
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
107.291
GPa
GVRH
33.705
GPa
Young's Modulus E
91.530
GPa
Poisson Ratio ν
0.358
Pugh Ratio K/G
3.183
Vickers Hardness Est.
1.040
GPa
Ductility
Brittle
Anisotropy
1.573
Lame λ
84.821
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5730
Homogeneous Poisson ν
0.3580
Debye Temperature
315.9
K
Sound Velocity
2,768.3
m/s
Homogeneity
0.3580
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961657
Reference Citation
The crystal structure and related material properties of YNiP were obtained from the Materials Project database (MP-ID: mp-961657, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22222369
_cell_length_b 4.22222369
_cell_length_c 4.22222369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNiP
_chemical_formula_sum 'Y1 Ni1 P1'
_cell_volume 53.22414767
_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
Y Y0 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
