Basic Information
Formula
TaNbP4
MP-ID
mp-3202686
Elements
3
Sites
6
Density
6.8482
g/cm³
Volume
96.45
ų
Cell a
4.7367
Å
Cell b
4.7367
Å
Cell c
7.5430
Å
α Angle
117.24
°
β Angle
117.24
°
γ Angle
40.77
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 13.45 | 6.5824 | 69.1 | (0,0,1) |
| 20.13 | 4.4110 | 89.2 | (1,1,-1) |
| 22.95 | 3.8747 | 29.2 | (1,1,0) |
| 25.56 | 3.4849 | 62.3 | (1,1,-2) |
| 27.09 | 3.2912 | 28.2 | (0,0,2) |
| 29.42 | 3.0361 | 47.2 | (1,0,0) |
| 29.96 | 2.9826 | 37.0 | (0,1,-1) |
| 29.96 | 2.9826 | 37.0 | (1,0,-1) |
| 32.02 | 2.7953 | 33.6 | (1,1,1) |
| 34.83 | 2.5759 | 100.0 | (1,0,1) |
| 35.86 | 2.5044 | 15.4 | (1,1,-3) |
| 36.21 | 2.4807 | 16.3 | (1,0,-2) |
| 40.92 | 2.2055 | 6.5 | (2,2,-2) |
| 41.10 | 2.1961 | 6.5 | (2,1,-1) |
| 41.14 | 2.1941 | 35.1 | (0,0,3) |
| 41.68 | 2.1671 | 25.9 | (2,2,-1) |
| 42.31 | 2.1362 | 54.5 | (2,1,-2) |
| 43.94 | 2.0606 | 2.3 | (1,1,2) |
| 44.29 | 2.0451 | 51.3 | (1,0,2) |
| 44.54 | 2.0341 | 60.6 | (2,1,0) |
| 44.81 | 2.0228 | 28.6 | (2,2,-3) |
| 46.18 | 1.9659 | 41.7 | (1,0,-3) |
| 46.90 | 1.9373 | 22.2 | (2,2,0) |
| 47.88 | 1.8997 | 41.0 | (2,1,-3) |
Energy Properties
Formation Energy/atom
-0.72702
eV/atom
Energy/atom
-18.94939
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9494
eV/atom
Volume/atom
16.07
ų
c/a Ratio
1.5924
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.4062
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.910%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3031
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.632
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202686
Reference Citation
The crystal structure and related material properties of TaNbP4 were obtained from the Materials Project database (MP-ID: mp-3202686, 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_TaNbP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73672618
_cell_length_b 4.73672638
_cell_length_c 7.54297259
_cell_angle_alpha 117.24195208
_cell_angle_beta 117.24195038
_cell_angle_gamma 40.77136321
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbP4
_chemical_formula_sum 'Ta1 Nb1 P4'
_cell_volume 96.44592103
_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
Ta Ta0 1 0.16058507 0.16058507 0.70105509 1.0
Nb Nb1 1 0.83966639 0.83966639 0.29918046 1.0
P P2 1 0.13182231 0.13182231 0.02454348 1.0
P P3 1 0.59688328 0.59688328 0.40173609 1.0
P P4 1 0.40445311 0.40445311 0.60107851 1.0
P P5 1 0.86658784 0.86658784 0.97240636 1.0
