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HEAS Data Platform · Materials Science Database

NbP

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9339 · Space group: I4_1md (#109)

Basic Information

Formula
NbP
MP-ID
mp-9339
Elements
2
Sites
4
Density
6.3872
g/cm³
Volume
64.41
ų
Cell a
3.3499
Å
Cell b
3.3499
Å
Cell c
6.2100
Å
α Angle
105.65
°
β Angle
105.65
°
γ Angle
90.00
°
Space Group
I4_1md
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
27.74 3.2159 56.6 (1,0,-1)
27.74 3.2156 56.5 (1,0,0)
31.16 2.8701 60.9 (0,0,2)
35.62 2.5207 58.7 (1,0,-2)
35.62 2.5204 58.7 (1,0,1)
41.23 2.1897 50.0 (1,1,-2)
41.23 2.1896 100.0 (1,-1,1)
41.23 2.1894 50.0 (1,1,0)
48.04 1.8940 18.3 (1,0,-3)
48.04 1.8940 18.3 (0,1,-3)
48.04 1.8938 36.6 (1,0,2)
54.81 1.6749 51.5 (2,0,-1)
62.38 1.4886 4.8 (1,1,-4)
62.39 1.4884 9.6 (1,-1,3)
62.39 1.4883 4.8 (1,1,2)
62.52 1.4855 5.6 (2,-1,-1)
62.52 1.4855 5.6 (2,1,-2)
62.53 1.4855 5.6 (2,-1,0)
62.53 1.4855 5.6 (2,1,-1)
63.11 1.4731 15.9 (1,0,-4)
63.12 1.4729 15.9 (1,0,3)
64.40 1.4467 14.4 (2,0,-3)
64.41 1.4465 14.4 (2,0,1)
64.99 1.4350 6.8 (0,0,4)
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Energy Properties

Formation Energy/atom
-0.98866
eV/atom
Energy/atom
-8.74705
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9229
eV/atom
Volume/atom
16.10
ų
c/a Ratio
1.8538

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
185.947
GPa
GVRH
104.288
GPa
Young's Modulus E
263.587
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.783
Vickers Hardness Est.
12.412
GPa
Ductility
Brittle
Anisotropy
0.530
Lame λ
116.422
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.789
Family
Binary Alloy
Matrix Element
Nb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5300
Homogeneous Poisson ν
0.2640
Debye Temperature
529.6
K
Sound Velocity
4,493.3
m/s
Homogeneity
0.2640

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9339
Reference Citation

The crystal structure and related material properties of NbP were obtained from the Materials Project database (MP-ID: mp-9339, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NbP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34984657
_cell_length_b   3.34984645
_cell_length_c   6.21000769
_cell_angle_alpha   105.65361399
_cell_angle_beta   105.65361485
_cell_angle_gamma   90.00151560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP
_chemical_formula_sum   'Nb2 P2'
_cell_volume   64.41246005
_cell_formula_units_Z   2
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  0.75011777  0.25013425  0.50023698  1.0
  Nb  Nb1  1  0.00013422  0.00011776  0.00023697  1.0
  P  P2  1  0.16724134  0.66724668  0.33450303  1.0
  P  P3  1  0.41724667  0.41724132  0.83450301  1.0
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