Basic Information
Formula
ZrP
MP-ID
mp-11345
Elements
2
Sites
8
Density
5.4217
g/cm³
Volume
149.70
ų
Cell a
3.7087
Å
Cell b
3.7087
Å
Cell c
12.5678
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.09 | 6.2839 | 2.9 | (0,0,0,2) |
| 27.78 | 3.2118 | 22.7 | (1,0,-1,0) |
| 28.41 | 3.1420 | 16.7 | (0,0,0,4) |
| 28.69 | 3.1118 | 44.6 | (1,0,-1,1) |
| 31.28 | 2.8599 | 7.1 | (1,0,-1,2) |
| 35.21 | 2.5489 | 100.0 | (1,0,-1,3) |
| 40.15 | 2.2460 | 30.7 | (1,0,-1,4) |
| 43.19 | 2.0946 | 1.5 | (0,0,0,6) |
| 45.84 | 1.9795 | 13.1 | (1,-1,0,5) |
| 45.84 | 1.9795 | 6.6 | (1,0,-1,5) |
| 49.13 | 1.8544 | 30.3 | (2,-1,-1,0) |
| 49.13 | 1.8544 | 15.2 | (1,1,-2,0) |
| 52.13 | 1.7545 | 2.4 | (1,-1,0,6) |
| 52.13 | 1.7545 | 4.8 | (1,0,-1,6) |
| 57.38 | 1.6059 | 2.9 | (2,0,-2,0) |
| 57.73 | 1.5970 | 9.2 | (2,-1,-1,4) |
| 57.73 | 1.5970 | 4.6 | (1,1,-2,4) |
| 57.89 | 1.5930 | 4.1 | (2,-2,0,1) |
| 57.89 | 1.5930 | 2.0 | (2,0,-2,1) |
| 58.78 | 1.5710 | 7.4 | (0,0,0,8) |
| 58.93 | 1.5672 | 13.2 | (1,0,-1,7) |
| 61.88 | 1.4995 | 12.2 | (2,-2,0,3) |
| 61.88 | 1.4995 | 6.1 | (2,0,-2,3) |
| 65.25 | 1.4300 | 4.6 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
-1.37302
eV/atom
Energy/atom
-8.35461
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.4217
eV/atom
Volume/atom
18.71
ų
c/a Ratio
3.3887
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
KVRH
135.334
GPa
GVRH
80.903
GPa
Young's Modulus E
202.381
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.673
Vickers Hardness Est.
11.314
GPa
Ductility
Ductile
Anisotropy
0.653
Lame λ
81.399
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6530
Homogeneous Poisson ν
0.2510
Debye Temperature
480.8
K
Sound Velocity
4,288.9
m/s
Homogeneity
0.2510
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11345
Reference Citation
The crystal structure and related material properties of ZrP were obtained from the Materials Project database (MP-ID: mp-11345, 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_ZrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70870872
_cell_length_b 3.70870899
_cell_length_c 12.56778033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrP
_chemical_formula_sum 'Zr4 P4'
_cell_volume 149.70443440
_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
Zr Zr0 1 0.33333300 0.66666700 0.38415002 1.0
Zr Zr1 1 0.66666700 0.33333300 0.88415002 1.0
Zr Zr2 1 0.66666700 0.33333300 0.61584998 1.0
Zr Zr3 1 0.33333300 0.66666700 0.11584998 1.0
P P4 1 0.66666700 0.33333300 0.25000000 1.0
P P5 1 0.33333300 0.66666700 0.75000000 1.0
P P6 1 -0.00000000 -0.00000000 0.50000000 1.0
P P7 1 -0.00000000 -0.00000000 -0.00000000 1.0
