NpB2
Traditional Materials TRAMP-ID: mp-1083 · Space group: P6/mmm (#191)
Basic Information
Formula
NpB2
MP-ID
mp-1083
Elements
2
Sites
3
Density
12.3647
g/cm³
Volume
34.73
ų
Cell a
3.1597
Å
Cell b
3.1597
Å
Cell c
4.0171
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.13 | 4.0171 | 86.8 | (0,0,0,1) |
| 32.73 | 2.7364 | 36.7 | (1,-1,0,0) |
| 32.73 | 2.7364 | 73.5 | (1,0,-1,0) |
| 39.86 | 2.2615 | 50.0 | (1,-1,0,1) |
| 39.86 | 2.2615 | 100.0 | (1,0,-1,1) |
| 45.14 | 2.0085 | 18.7 | (0,0,0,2) |
| 56.86 | 1.6192 | 16.1 | (1,-1,0,2) |
| 56.86 | 1.6192 | 32.3 | (1,0,-1,2) |
| 58.41 | 1.5799 | 8.8 | (2,-1,-1,0) |
| 58.41 | 1.5799 | 8.8 | (1,-2,1,0) |
| 58.41 | 1.5799 | 8.8 | (1,1,-2,0) |
| 63.25 | 1.4702 | 11.2 | (2,-1,-1,1) |
| 63.25 | 1.4702 | 11.2 | (1,-2,1,1) |
| 63.25 | 1.4702 | 11.2 | (1,1,-2,1) |
| 68.59 | 1.3682 | 4.7 | (2,-2,0,0) |
| 68.59 | 1.3682 | 4.7 | (2,0,-2,0) |
| 68.59 | 1.3682 | 4.7 | (0,2,-2,0) |
| 70.30 | 1.3390 | 4.1 | (0,0,0,3) |
| 73.06 | 1.2951 | 8.7 | (2,-2,0,1) |
| 73.06 | 1.2951 | 8.7 | (2,0,-2,1) |
| 73.06 | 1.2951 | 8.7 | (0,2,-2,1) |
| 76.75 | 1.2418 | 8.1 | (2,-1,-1,2) |
| 76.75 | 1.2418 | 8.1 | (1,-2,1,2) |
| 76.75 | 1.2418 | 8.1 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.58090
eV/atom
Energy/atom
-33.15321
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.1532
eV/atom
Volume/atom
11.58
ų
c/a Ratio
1.2714
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.8992
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.083470
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
B · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1083
Reference Citation
The crystal structure and related material properties of NpB2 were obtained from the Materials Project database (MP-ID: mp-1083, 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_NpB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15970347
_cell_length_b 3.15970292
_cell_length_c 4.01706779
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001790
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpB2
_chemical_formula_sum 'Np1 B2'
_cell_volume 34.73219998
_cell_formula_units_Z 1
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 -0.00000000 0.00000000 -0.00000000 1.0
B B1 1 0.33333300 0.66666700 0.50000000 1.0
B B2 1 0.66666700 0.33333300 0.50000000 1.0
