Nb

Traditional Materials TRA

MP-ID: mp-1094120 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MP-ID

mp-1094120

Elements

Sites

Density

8.1613

g/cm³

Volume

226.84

Å³

Cell a

5.3743

Cell b

6.9380

Cell c

7.1799

α Angle

107.50

β Angle

108.62

γ Angle

102.62

Space Group

Point Group

Crystal System

Triclinic

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 24)

2θ	d (Å)	I	hkl
14.21	6.2343	8.2	(0,0,1)
14.28	6.2033	1.4	(0,1,0)
15.60	5.6797	1.5	(0,1,-1)
23.64	3.7643	1.9	(1,1,-1)
26.48	3.3664	1.3	(0,2,-1)
26.92	3.3115	4.4	(1,0,-2)
27.84	3.2044	1.0	(1,0,1)
28.11	3.1743	2.4	(1,1,-2)
28.64	3.1172	1.3	(0,0,2)
30.03	2.9761	5.9	(1,-2,1)
31.50	2.8398	17.4	(0,2,-2)
32.92	2.7206	30.8	(1,-1,-2)
33.55	2.6709	6.0	(1,-2,-1)
34.18	2.6234	47.2	(2,-1,-1)
34.22	2.6207	13.5	(2,0,-1)
34.90	2.5707	26.4	(1,2,-1)
35.27	2.5446	13.4	(2,-1,0)
35.84	2.5057	58.4	(1,2,-2)
36.32	2.4737	36.0	(1,-1,2)
36.75	2.4456	2.2	(2,0,-2)
36.79	2.4427	80.9	(1,1,1)
37.10	2.4230	52.4	(0,1,2)
37.19	2.4175	52.4	(0,2,1)
37.68	2.3873	46.3	(2,0,0)

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Energy Properties

Formation Energy/atom

0.18975

eV/atom

Energy/atom

-24.54433

eV/atom

Energy above Hull

0.1898

eV/atom

Uncorrected Energy

-9.9116

eV/atom

Volume/atom

18.90

Å³

c/a Ratio

1.3360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Pure Metal

Matrix Element

Nb · 1.000

Related Tasks

Related computation task IDs (2)

aaadcfol aaadunbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094120

Reference Citation

The crystal structure and related material properties of Nb were obtained from the Materials Project database (MP-ID: mp-1094120, 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_Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37434300
_cell_length_b   6.93801069
_cell_length_c   7.17991642
_cell_angle_alpha   107.49679114
_cell_angle_beta   108.62026610
_cell_angle_gamma   102.62492072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb
_chemical_formula_sum   Nb12
_cell_volume   226.83961495
_cell_formula_units_Z   12
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  0.06949000  0.14039300  0.50331600  1.0
  Nb  Nb1  1  0.50966700  0.21257300  0.34060600  1.0
  Nb  Nb2  1  0.07271900  0.73144100  0.13375600  1.0
  Nb  Nb3  1  0.04611200  0.40581600  0.26233800  1.0
  Nb  Nb4  1  0.02419300  0.98391800  0.88225500  1.0
  Nb  Nb5  1  0.59636800  0.92596700  0.05004100  1.0
  Nb  Nb6  1  0.68387200  0.72041400  0.39369500  1.0
  Nb  Nb7  1  0.05469400  0.56424100  0.69776300  1.0
  Nb  Nb8  1  0.55334000  0.56381100  0.69914800  1.0
  Nb  Nb9  1  0.42808000  0.39500100  0.99830700  1.0
  Nb  Nb10  1  0.77133900  0.25117600  0.78939500  1.0
  Nb  Nb11  1  0.33650400  0.88006700  0.60414700  1.0

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