NpPa3
Traditional Materials TRAMP-ID: mp-977349 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NpPa3
MP-ID
mp-977349
Elements
2
Sites
8
Density
16.6353
g/cm³
Volume
185.69
ų
Cell a
6.1862
Å
Cell b
6.1862
Å
Cell c
5.6028
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.95 | 2.8014 | 33.2 | (0,0,0,2) |
| 33.45 | 2.6787 | 22.1 | (2,0,-2,0) |
| 37.20 | 2.4167 | 100.0 | (2,0,-2,1) |
| 46.93 | 1.9361 | 17.6 | (2,0,-2,2) |
| 59.80 | 1.5466 | 11.6 | (4,-2,-2,0) |
| 59.80 | 1.5466 | 5.8 | (2,2,-4,0) |
| 60.43 | 1.5320 | 8.4 | (2,-2,0,3) |
| 60.43 | 1.5320 | 16.8 | (2,0,-2,3) |
| 66.79 | 1.4007 | 4.2 | (0,0,0,4) |
| 69.42 | 1.3539 | 15.0 | (4,-2,-2,2) |
| 69.42 | 1.3539 | 7.5 | (2,2,-4,2) |
| 70.28 | 1.3394 | 1.8 | (4,0,-4,0) |
| 72.57 | 1.3027 | 5.0 | (4,-4,0,1) |
| 72.57 | 1.3027 | 9.9 | (4,0,-4,1) |
| 76.79 | 1.2412 | 1.4 | (2,-2,0,4) |
| 76.79 | 1.2412 | 2.8 | (2,0,-2,4) |
| 79.28 | 1.2084 | 1.3 | (4,-4,0,2) |
| 79.28 | 1.2084 | 2.6 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.26159
eV/atom
Energy/atom
-78.13647
eV/atom
Energy above Hull
0.2616
eV/atom
Uncorrected Energy
-10.1113
eV/atom
Volume/atom
23.21
ų
c/a Ratio
0.9057
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0132
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
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
0.467
Family
Binary Alloy
Matrix Element
Pa · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977349
Reference Citation
The crystal structure and related material properties of NpPa3 were obtained from the Materials Project database (MP-ID: mp-977349, 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_NpPa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18621085
_cell_length_b 6.18621085
_cell_length_c 5.60274900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000914
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpPa3
_chemical_formula_sum 'Np2 Pa6'
_cell_volume 185.68687006
_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
Np Np0 1 0.33333300 0.66666700 0.75000000 1.0
Np Np1 1 0.66666700 0.33333300 0.25000000 1.0
Pa Pa2 1 0.83225900 0.16774100 0.75000000 1.0
Pa Pa3 1 0.33548300 0.16774100 0.75000000 1.0
Pa Pa4 1 0.83225900 0.66451700 0.75000000 1.0
Pa Pa5 1 0.16774100 0.83225900 0.25000000 1.0
Pa Pa6 1 0.16774100 0.33548300 0.25000000 1.0
Pa Pa7 1 0.66451700 0.83225900 0.25000000 1.0
