Nb5P3
Traditional Materials TRAMP-ID: mp-648999 · Space group: Pnma (#62)
Basic Information
Formula
Nb5P3
MP-ID
mp-648999
Elements
2
Sites
64
Density
7.2908
g/cm³
Volume
1,015.71
ų
Cell a
3.4448
Å
Cell b
11.5453
Å
Cell c
25.5392
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
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 |
|---|---|---|---|
| 10.33 | 8.5640 | 2.4 | (0,1,2) |
| 12.92 | 6.8518 | 3.2 | (0,1,3) |
| 15.35 | 5.7726 | 3.2 | (0,2,0) |
| 15.74 | 5.6306 | 1.5 | (0,2,1) |
| 15.86 | 5.5873 | 5.0 | (0,1,4) |
| 19.00 | 4.6711 | 1.3 | (0,1,5) |
| 20.87 | 4.2565 | 1.8 | (0,0,6) |
| 22.26 | 3.9938 | 1.1 | (0,1,6) |
| 23.38 | 3.8055 | 2.0 | (0,3,1) |
| 24.15 | 3.6847 | 6.1 | (0,3,2) |
| 25.61 | 3.4789 | 1.6 | (0,1,7) |
| 26.01 | 3.4259 | 3.6 | (0,2,6) |
| 27.01 | 3.3010 | 6.0 | (1,1,0) |
| 27.05 | 3.2960 | 12.2 | (0,3,4) |
| 27.24 | 3.2737 | 14.4 | (1,1,1) |
| 27.95 | 3.1924 | 9.7 | (0,0,8) |
| 29.01 | 3.0777 | 2.1 | (1,1,3) |
| 29.02 | 3.0769 | 3.0 | (0,1,8) |
| 29.46 | 3.0317 | 1.1 | (1,0,4) |
| 30.42 | 2.9385 | 5.0 | (1,2,1) |
| 30.49 | 2.9323 | 8.1 | (1,1,4) |
| 30.98 | 2.8863 | 6.5 | (0,4,0) |
| 31.03 | 2.8818 | 17.1 | (1,2,2) |
| 31.19 | 2.8681 | 14.8 | (0,4,1) |
Energy Properties
Formation Energy/atom
-0.87121
eV/atom
Energy/atom
-9.21533
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2153
eV/atom
Volume/atom
15.87
ų
c/a Ratio
7.4139
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.844
Family
Binary Alloy
Matrix Element
Nb · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-648999
Reference Citation
The crystal structure and related material properties of Nb5P3 were obtained from the Materials Project database (MP-ID: mp-648999, 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_Nb5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44476756
_cell_length_b 11.54525737
_cell_length_c 25.53917363
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5P3
_chemical_formula_sum 'Nb40 P24'
_cell_volume 1015.71152932
_cell_formula_units_Z 8
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
Nb Nb0 1 0.25000000 0.93210578 0.60096599 1.0
Nb Nb1 1 0.25000000 0.34434672 0.25978468 1.0
Nb Nb2 1 0.75000000 0.43210578 0.89903401 1.0
Nb Nb3 1 0.25000000 0.21175896 0.62436524 1.0
Nb Nb4 1 0.75000000 0.06789422 0.39903401 1.0
Nb Nb5 1 0.25000000 0.56789422 0.10096599 1.0
Nb Nb6 1 0.75000000 0.60744849 0.00074003 1.0
Nb Nb7 1 0.75000000 0.37962780 0.77424867 1.0
Nb Nb8 1 0.25000000 0.15565328 0.75978468 1.0
Nb Nb9 1 0.25000000 0.10744849 0.49925997 1.0
Nb Nb10 1 0.75000000 0.05632720 0.15173542 1.0
Nb Nb11 1 0.75000000 0.45915821 0.17700137 1.0
Nb Nb12 1 0.75000000 0.19365939 0.04548248 1.0
Nb Nb13 1 0.25000000 0.94367280 0.84826458 1.0
Nb Nb14 1 0.25000000 0.41443317 0.46438958 1.0
Nb Nb15 1 0.25000000 0.80634061 0.95451752 1.0
Nb Nb16 1 0.75000000 0.34317710 0.36245883 1.0
Nb Nb17 1 0.75000000 0.89255151 0.50074003 1.0
Nb Nb18 1 0.25000000 0.65682290 0.63754117 1.0
Nb Nb19 1 0.75000000 0.04084179 0.67700137 1.0
Nb Nb20 1 0.75000000 0.44367280 0.65173542 1.0
Nb Nb21 1 0.25000000 0.08556683 0.96438958 1.0
Nb Nb22 1 0.75000000 0.58556683 0.53561042 1.0
Nb Nb23 1 0.25000000 0.39255151 0.99925997 1.0
Nb Nb24 1 0.75000000 0.15682290 0.86245883 1.0
Nb Nb25 1 0.25000000 0.62037220 0.22575133 1.0
Nb Nb26 1 0.75000000 0.78824104 0.37563476 1.0
Nb Nb27 1 0.25000000 0.54084179 0.82299863 1.0
Nb Nb28 1 0.75000000 0.84434672 0.24021532 1.0
Nb Nb29 1 0.75000000 0.65565328 0.74021532 1.0
Nb Nb30 1 0.25000000 0.84317710 0.13754117 1.0
Nb Nb31 1 0.25000000 0.28824104 0.12436524 1.0
Nb Nb32 1 0.75000000 0.71175896 0.87563476 1.0
Nb Nb33 1 0.75000000 0.30634061 0.54548248 1.0
Nb Nb34 1 0.25000000 0.87962780 0.72575133 1.0
Nb Nb35 1 0.25000000 0.95915821 0.32299863 1.0
Nb Nb36 1 0.25000000 0.69365939 0.45451752 1.0
Nb Nb37 1 0.75000000 0.12037220 0.27424867 1.0
Nb Nb38 1 0.25000000 0.55632720 0.34826458 1.0
Nb Nb39 1 0.75000000 0.91443317 0.03561042 1.0
P P40 1 0.75000000 0.25071261 0.95098776 1.0
P P41 1 0.75000000 0.50029578 0.28014998 1.0
P P42 1 0.75000000 0.41858930 0.07285325 1.0
P P43 1 0.25000000 0.74553902 0.30287488 1.0
P P44 1 0.25000000 0.05104021 0.07679920 1.0
P P45 1 0.25000000 0.00029578 0.21985002 1.0
P P46 1 0.75000000 0.25446098 0.69712512 1.0
P P47 1 0.75000000 0.24553902 0.19712512 1.0
P P48 1 0.25000000 0.75071261 0.54901224 1.0
P P49 1 0.75000000 0.94895979 0.92320080 1.0
P P50 1 0.25000000 0.75446098 0.80287488 1.0
P P51 1 0.75000000 0.68776377 0.15805286 1.0
P P52 1 0.25000000 0.58141070 0.92714675 1.0
P P53 1 0.75000000 0.24928739 0.45098776 1.0
P P54 1 0.25000000 0.91858930 0.42714675 1.0
P P55 1 0.25000000 0.44895979 0.57679920 1.0
P P56 1 0.75000000 0.81223623 0.65805286 1.0
P P57 1 0.25000000 0.18776377 0.34194714 1.0
P P58 1 0.75000000 0.08141070 0.57285325 1.0
P P59 1 0.25000000 0.49970422 0.71985002 1.0
P P60 1 0.75000000 0.99970422 0.78014998 1.0
P P61 1 0.25000000 0.31223623 0.84194714 1.0
P P62 1 0.75000000 0.55104021 0.42320080 1.0
P P63 1 0.25000000 0.74928739 0.04901224 1.0
