Basic Information
Formula
Nb2PC
MP-ID
mp-9987
Elements
3
Sites
8
Density
6.8696
g/cm³
Volume
110.61
ų
Cell a
3.3203
Å
Cell b
3.3203
Å
Cell c
11.5854
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
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 |
|---|---|---|---|
| 15.30 | 5.7927 | 12.1 | (0,0,0,2) |
| 30.87 | 2.8963 | 18.0 | (0,0,0,4) |
| 31.10 | 2.8755 | 41.9 | (1,0,-1,0) |
| 32.07 | 2.7908 | 38.3 | (1,0,-1,1) |
| 39.06 | 2.3064 | 50.0 | (1,0,-1,3) |
| 39.06 | 2.3064 | 100.0 | (1,-1,0,3) |
| 44.39 | 2.0406 | 15.8 | (1,0,-1,4) |
| 47.06 | 1.9309 | 13.2 | (0,0,0,6) |
| 50.59 | 1.8042 | 1.3 | (1,0,-1,5) |
| 55.34 | 1.6602 | 27.5 | (2,-1,-1,0) |
| 55.34 | 1.6602 | 13.8 | (1,-2,1,0) |
| 57.49 | 1.6030 | 14.1 | (1,0,-1,6) |
| 57.77 | 1.5959 | 1.3 | (2,-1,-1,2) |
| 64.33 | 1.4482 | 1.5 | (0,0,0,8) |
| 64.72 | 1.4403 | 8.8 | (2,-1,-1,4) |
| 64.72 | 1.4403 | 4.4 | (1,-2,1,4) |
| 64.85 | 1.4377 | 1.7 | (2,0,-2,0) |
| 64.85 | 1.4377 | 3.4 | (2,-2,0,0) |
| 65.02 | 1.4344 | 16.5 | (1,0,-1,7) |
| 65.41 | 1.4268 | 1.6 | (2,0,-2,1) |
| 65.41 | 1.4268 | 3.2 | (2,-2,0,1) |
| 69.80 | 1.3474 | 8.6 | (2,0,-2,3) |
| 69.80 | 1.3474 | 17.2 | (2,-2,0,3) |
| 73.54 | 1.2878 | 1.1 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.74781
eV/atom
Energy/atom
-9.46008
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9230
eV/atom
Volume/atom
13.83
ų
c/a Ratio
3.4892
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
222.653
GPa
GVRH
130.576
GPa
Young's Modulus E
327.673
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.705
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.479
Lame λ
135.602
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.3432
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4055
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-60.703
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9987
Reference Citation
The crystal structure and related material properties of Nb2PC were obtained from the Materials Project database (MP-ID: mp-9987, 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_Nb2PC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32031630
_cell_length_b 3.32031585
_cell_length_c 11.58537570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2PC
_chemical_formula_sum 'Nb4 P2 C2'
_cell_volume 110.61133537
_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
Nb Nb0 1 0.33333300 0.66666700 0.40003199 1.0
Nb Nb1 1 0.66666700 0.33333300 0.90003199 1.0
Nb Nb2 1 0.66666700 0.33333300 0.59996801 1.0
Nb Nb3 1 0.33333300 0.66666700 0.09996801 1.0
P P4 1 0.66666700 0.33333300 0.25000000 1.0
P P5 1 0.33333300 0.66666700 0.75000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 -0.00000000 0.00000000 0.00000000 1.0
