NbP

Traditional Materials TRA

MP-ID: mp-9830 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

NbP

MP-ID

mp-9830

Elements

Sites

Density

6.3476

g/cm³

Volume

64.81

Å³

Cell a

5.7991

Cell b

5.7991

Cell c

5.7991

α Angle

144.69

β Angle

144.69

γ Angle

50.80

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
26.73	3.3345	39.3	(1,0,0)
34.23	2.6193	39.5	(2,2,-2)
36.25	2.4783	17.9	(2,1,-1)
40.13	2.2468	100.0	(1,1,0)
50.71	1.8002	6.9	(3,2,-2)
52.00	1.7587	22.9	(1,-1,1)
59.42	1.5556	8.5	(1,0,1)
63.74	1.4601	24.4	(3,1,-1)
65.03	1.4343	6.4	(2,1,0)
65.29	1.4292	22.7	(3,3,-2)
68.08	1.3773	2.8	(4,3,-3)
72.12	1.3097	4.2	(4,4,-4)
75.59	1.2580	4.0	(3,2,-1)
76.62	1.2436	7.1	(0,0,2)
82.85	1.1652	1.5	(2,-1,1)
86.66	1.1234	10.6	(2,2,0)
87.83	1.1115	1.4	(3,0,0)
88.46	1.1052	1.3	(5,4,-4)

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Energy Properties

Formation Energy/atom

-0.38660

eV/atom

Energy/atom

-8.14499

eV/atom

Energy above Hull

0.6021

eV/atom

Uncorrected Energy

-8.1450

eV/atom

Volume/atom

16.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

155.366

GPa

G_VRH

-85.541

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.816

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.085

Lame λ

212.393

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

Score

0.589

Family

Binary Alloy

Matrix Element

Nb · 0.500

Related Tasks

Related computation task IDs (5)

aaadmqps aaadybdk aaaeummb aaaexvht aaafwxgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9830

Reference Citation

The crystal structure and related material properties of NbP were obtained from the Materials Project database (MP-ID: mp-9830, 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_NbP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79909771
_cell_length_b   5.79909771
_cell_length_c   5.79909771
_cell_angle_alpha   144.69115901
_cell_angle_beta   144.69115901
_cell_angle_gamma   50.79500725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP
_chemical_formula_sum   'Nb2 P2'
_cell_volume   64.81458919
_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  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb1  1  0.25000000  0.75000000  0.50000000  1.0
  P  P2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.75000000  0.25000000  0.50000000  1.0

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