Basic Information
Formula
PaN
MP-ID
mp-1009545
Elements
2
Sites
2
Density
13.4529
g/cm³
Volume
30.25
ų
Cell a
3.4973
Å
Cell b
3.4973
Å
Cell c
3.4973
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.33 | 2.8555 | 100.0 | (1,1,1) |
| 36.33 | 2.4730 | 65.1 | (1,1,0) |
| 52.32 | 1.7486 | 46.2 | (2,1,1) |
| 62.26 | 1.4912 | 46.0 | (2,2,1) |
| 65.36 | 1.4278 | 15.8 | (2,2,2) |
| 77.14 | 1.2365 | 7.4 | (2,2,0) |
| 85.60 | 1.1347 | 20.1 | (3,2,2) |
| 88.39 | 1.1059 | 22.0 | (3,2,1) |
Energy Properties
Formation Energy/atom
-1.82775
eV/atom
Energy/atom
-44.82013
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.8201
eV/atom
Volume/atom
15.12
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
221.916
GPa
GVRH
88.720
GPa
Young's Modulus E
234.862
GPa
Poisson Ratio ν
0.324
Pugh Ratio K/G
2.501
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.036
Lame λ
162.769
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pa · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Pa · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009545
Reference Citation
The crystal structure and related material properties of PaN were obtained from the Materials Project database (MP-ID: mp-1009545, 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_PaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49727432
_cell_length_b 3.49727432
_cell_length_c 3.49727432
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaN
_chemical_formula_sum 'Pa1 N1'
_cell_volume 30.24642849
_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
Pa Pa0 1 0.00000000 -0.00000000 -0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
