Zr14P9
传统材料 TRAMP-ID: mp-647729 · Space group: Pnnm (#58)
Basic Information
Formula
Zr14P9
MP-ID
mp-647729
Elements
2
Sites
92
Density
5.9690
g/cm³
Volume
1,731.36
ų
Cell a
3.7023
Å
Cell b
16.8323
Å
Cell c
27.7829
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 6.14 | 14.3963 | 1.1 | (0,1,1) |
| 10.51 | 8.4162 | 2.0 | (0,2,0) |
| 12.30 | 7.1982 | 2.6 | (0,2,2) |
| 12.75 | 6.9457 | 3.3 | (0,0,4) |
| 16.80 | 5.2765 | 2.8 | (0,1,5) |
| 19.14 | 4.6371 | 1.4 | (0,2,5) |
| 21.11 | 4.2081 | 3.6 | (0,4,0) |
| 22.52 | 3.9481 | 5.9 | (0,3,5) |
| 24.25 | 3.6698 | 1.1 | (1,0,1) |
| 24.62 | 3.6158 | 2.8 | (1,1,0) |
| 24.83 | 3.5856 | 5.2 | (1,1,1) |
| 24.93 | 3.5713 | 3.8 | (0,3,6) |
| 25.45 | 3.4992 | 12.5 | (1,1,2) |
| 26.20 | 3.4012 | 9.7 | (0,1,8) |
| 26.46 | 3.3682 | 4.2 | (1,1,3) |
| 26.57 | 3.3547 | 6.6 | (0,4,5) |
| 26.67 | 3.3420 | 1.5 | (0,5,1) |
| 27.08 | 3.2923 | 1.1 | (1,2,2) |
| 27.26 | 3.2718 | 14.8 | (0,5,2) |
| 27.53 | 3.2402 | 2.4 | (0,3,7) |
| 27.79 | 3.2103 | 3.7 | (0,2,8) |
| 27.82 | 3.2073 | 3.8 | (1,1,4) |
| 28.04 | 3.1825 | 4.9 | (1,2,3) |
| 28.67 | 3.1142 | 14.2 | (0,4,6) |
Energy Properties
Formation Energy/atom
-1.23457
eV/atom
Energy/atom
-8.55661
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.5566
eV/atom
Volume/atom
18.82
ų
c/a Ratio
7.5043
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3454
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.609
Element Family
N/A
Solute Fraction
0.391
Interstitial Fraction
0.391
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.836
Family
Zr-based Alloy
Matrix Element
Zr · 0.609
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647729
Reference Citation
The crystal structure and related material properties of Zr14P9 were obtained from the Materials Project database (MP-ID: mp-647729, 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…
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Raw CIF Data
# generated using pymatgen
data_Zr14P9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70225500
_cell_length_b 16.83234000
_cell_length_c 27.78289400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr14P9
_chemical_formula_sum 'Zr56 P36'
_cell_volume 1731.36368984
_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 0.00000000 0.48665100 0.69598700 1.0
Zr Zr1 1 0.00000000 0.90128300 0.89527600 1.0
Zr Zr2 1 0.00000000 0.86257400 0.64676000 1.0
Zr Zr3 1 0.00000000 0.20159000 0.85783400 1.0
Zr Zr4 1 0.50000000 0.69921100 0.50952800 1.0
Zr Zr5 1 0.00000000 0.75470100 0.41636500 1.0
Zr Zr6 1 0.50000000 0.23272500 0.68722300 1.0
Zr Zr7 1 0.00000000 0.33343300 0.76212500 1.0
Zr Zr8 1 0.00000000 0.26727500 0.18722300 1.0
Zr Zr9 1 0.50000000 0.76727500 0.31277700 1.0
Zr Zr10 1 0.50000000 0.59871700 0.39527600 1.0
Zr Zr11 1 0.50000000 0.40128300 0.60472400 1.0
Zr Zr12 1 0.00000000 0.51334900 0.30401300 1.0
Zr Zr13 1 0.50000000 0.01948700 0.67742100 1.0
Zr Zr14 1 0.00000000 0.80078900 0.00952800 1.0
Zr Zr15 1 0.50000000 0.44925300 0.08012200 1.0
Zr Zr16 1 0.00000000 0.86362400 0.53087400 1.0
Zr Zr17 1 0.50000000 0.93063300 0.07625500 1.0
Zr Zr18 1 0.50000000 0.01334900 0.19598700 1.0
Zr Zr19 1 0.00000000 0.43063300 0.42374500 1.0
Zr Zr20 1 0.50000000 0.70159000 0.64216600 1.0
Zr Zr21 1 0.00000000 0.51948700 0.82257900 1.0
Zr Zr22 1 0.50000000 0.98051300 0.32257900 1.0
Zr Zr23 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr24 1 0.50000000 0.36362400 0.96912600 1.0
Zr Zr25 1 0.50000000 0.30078900 0.49047200 1.0
Zr Zr26 1 0.00000000 0.73272500 0.81277700 1.0
Zr Zr27 1 0.50000000 0.74529900 0.91636500 1.0
Zr Zr28 1 0.50000000 0.36257400 0.85324000 1.0
Zr Zr29 1 0.50000000 0.06936700 0.92374500 1.0
Zr Zr30 1 0.00000000 0.48051300 0.17742100 1.0
Zr Zr31 1 0.50000000 0.63742600 0.14676000 1.0
Zr Zr32 1 0.00000000 0.11882600 0.75575700 1.0
Zr Zr33 1 0.50000000 0.63637600 0.03087400 1.0
Zr Zr34 1 0.00000000 0.13637600 0.46912600 1.0
Zr Zr35 1 0.00000000 0.24529900 0.58363500 1.0
Zr Zr36 1 0.00000000 0.19921100 0.99047200 1.0
Zr Zr37 1 0.00000000 0.56936700 0.57625500 1.0
Zr Zr38 1 0.00000000 0.94925300 0.41987800 1.0
Zr Zr39 1 0.50000000 0.25470100 0.08363500 1.0
Zr Zr40 1 0.50000000 0.55074700 0.91987800 1.0
Zr Zr41 1 0.00000000 0.05074700 0.58012200 1.0
Zr Zr42 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr43 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr44 1 0.50000000 0.38117400 0.25575700 1.0
Zr Zr45 1 0.00000000 0.88117400 0.24424300 1.0
Zr Zr46 1 0.50000000 0.83343300 0.73787500 1.0
Zr Zr47 1 0.50000000 0.16656700 0.26212500 1.0
Zr Zr48 1 0.00000000 0.13742600 0.35324000 1.0
Zr Zr49 1 0.50000000 0.98665100 0.80401300 1.0
Zr Zr50 1 0.00000000 0.09871700 0.10472400 1.0
Zr Zr51 1 0.50000000 0.61882600 0.74424300 1.0
Zr Zr52 1 0.00000000 0.66656700 0.23787500 1.0
Zr Zr53 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr54 1 0.50000000 0.29841000 0.35783400 1.0
Zr Zr55 1 0.00000000 0.79841000 0.14216600 1.0
P P56 1 0.00000000 0.60410400 0.46677100 1.0
P P57 1 0.00000000 0.04851600 0.85712400 1.0
P P58 1 0.00000000 0.26882300 0.42217200 1.0
P P59 1 0.50000000 0.45148400 0.35712400 1.0
P P60 1 0.50000000 0.23117700 0.92217200 1.0
P P61 1 0.00000000 0.72638700 0.71415100 1.0
P P62 1 0.00000000 0.86753000 0.34202600 1.0
P P63 1 0.00000000 0.34190500 0.66515200 1.0
P P64 1 0.00000000 0.73117700 0.57782800 1.0
P P65 1 0.00000000 0.27361300 0.28584900 1.0
P P66 1 0.50000000 0.15562600 0.53781900 1.0
P P67 1 0.00000000 0.43703000 0.90796800 1.0
P P68 1 0.00000000 0.39589600 0.53322900 1.0
P P69 1 0.50000000 0.89589600 0.96677100 1.0
P P70 1 0.50000000 0.36753000 0.15797400 1.0
P P71 1 0.50000000 0.84437400 0.46218100 1.0
P P72 1 0.00000000 0.56297000 0.09203200 1.0
P P73 1 0.50000000 0.15809500 0.16515200 1.0
P P74 1 0.00000000 0.13247000 0.65797400 1.0
P P75 1 0.50000000 0.93703000 0.59203200 1.0
P P76 1 0.50000000 0.84190500 0.83484800 1.0
P P77 1 0.00000000 0.04746000 0.26668800 1.0
P P78 1 0.00000000 0.34437400 0.03781900 1.0
P P79 1 0.00000000 0.65809500 0.33484800 1.0
P P80 1 0.50000000 0.63247000 0.84202600 1.0
P P81 1 0.50000000 0.76882300 0.07782800 1.0
P P82 1 0.50000000 0.54746000 0.23331200 1.0
P P83 1 0.00000000 0.95148400 0.14287600 1.0
P P84 1 0.50000000 0.22638700 0.78584900 1.0
P P85 1 0.50000000 0.45254000 0.76668800 1.0
P P86 1 0.50000000 0.54851600 0.64287600 1.0
P P87 1 0.00000000 0.95254000 0.73331200 1.0
P P88 1 0.00000000 0.65562600 0.96218100 1.0
P P89 1 0.50000000 0.10410400 0.03322900 1.0
P P90 1 0.50000000 0.77361300 0.21415100 1.0
P P91 1 0.50000000 0.06297000 0.40796800 1.0
