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Pa3Nb

Traditional Materials TRA

MP-ID: mp-983550 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Pa3Nb
MP-ID
mp-983550
Elements
2
Sites
8
Density
13.8134
g/cm³
Volume
188.98
ų
Cell a
6.2372
Å
Cell b
6.2372
Å
Cell c
5.6092
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.41 5.4016 1.3 (1,0,-1,0)
22.86 3.8908 18.6 (1,0,-1,1)
28.62 3.1186 5.2 (2,-1,-1,0)
31.91 2.8046 49.6 (0,0,0,2)
33.17 2.7008 11.1 (2,-2,0,0)
33.17 2.7008 22.2 (2,0,-2,0)
36.94 2.4334 50.0 (2,-2,0,1)
36.94 2.4334 100.0 (2,0,-2,1)
43.39 2.0854 3.6 (2,-1,-1,2)
44.37 2.0416 3.2 (3,-1,-2,0)
46.69 1.9454 26.1 (2,0,-2,2)
47.39 1.9185 2.1 (3,-1,-2,1)
50.70 1.8005 1.3 (3,0,-3,0)
51.74 1.7669 2.3 (1,0,-1,3)
53.45 1.7144 1.3 (3,0,-3,1)
55.69 1.6506 3.4 (3,-1,-2,2)
59.26 1.5593 25.5 (4,-2,-2,0)
60.20 1.5373 37.2 (2,0,-2,3)
61.17 1.5152 1.5 (3,0,-3,2)
64.37 1.4474 2.1 (4,-1,-3,1)
66.70 1.4023 6.2 (0,0,0,4)
68.90 1.3628 21.8 (4,-2,-2,2)
68.90 1.3628 10.9 (2,2,-4,2)
69.62 1.3504 1.3 (4,-4,0,0)
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Energy Properties

Formation Energy/atom
0.17558
eV/atom
Energy/atom
-63.64995
eV/atom
Energy above Hull
0.1756
eV/atom
Uncorrected Energy
-9.4857
eV/atom
Volume/atom
23.62
ų
c/a Ratio
0.8993

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0040
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pa · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.604
Family
Binary Alloy
Matrix Element
Pa · 0.750

Related Tasks

Related computation task IDs (5)
aaadcdmu aaadokdo aaadvvuu aaaeqied aaafbhpi

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-983550
Reference Citation

The crystal structure and related material properties of Pa3Nb were obtained from the Materials Project database (MP-ID: mp-983550, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Pa3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23720837
_cell_length_b   6.23720837
_cell_length_c   5.60916600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Nb
_chemical_formula_sum   'Pa6 Nb2'
_cell_volume   188.97720139
_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
  Pa  Pa0  1  0.17282100  0.34564200  0.25000000  1.0
  Pa  Pa1  1  0.65435800  0.82717900  0.25000000  1.0
  Pa  Pa2  1  0.17282100  0.82717900  0.25000000  1.0
  Pa  Pa3  1  0.82717900  0.65435800  0.75000000  1.0
  Pa  Pa4  1  0.34564200  0.17282100  0.75000000  1.0
  Pa  Pa5  1  0.82717900  0.17282100  0.75000000  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.75000000  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.25000000  1.0
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