Basic Information
Formula
Ta2N3F
MP-ID
mp-1019281
Elements
3
Sites
6
Density
9.8536
g/cm³
Volume
71.27
ų
Cell a
5.4194
Å
Cell b
5.4194
Å
Cell c
2.8020
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
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.91 | 4.6934 | 100.0 | (1,0,-1,0) |
| 31.94 | 2.8020 | 26.7 | (0,0,0,1) |
| 33.06 | 2.7097 | 74.4 | (2,-1,-1,0) |
| 33.06 | 2.7097 | 37.2 | (1,1,-2,0) |
| 37.38 | 2.4059 | 13.9 | (1,-1,0,1) |
| 37.38 | 2.4059 | 27.7 | (1,0,-1,1) |
| 38.36 | 2.3467 | 2.7 | (2,-2,0,0) |
| 38.36 | 2.3467 | 5.4 | (2,0,-2,0) |
| 46.63 | 1.9479 | 80.7 | (2,-1,-1,1) |
| 50.75 | 1.7991 | 27.2 | (2,0,-2,1) |
| 51.52 | 1.7739 | 9.7 | (3,-1,-2,0) |
| 51.52 | 1.7739 | 4.9 | (2,1,-3,0) |
| 59.05 | 1.5645 | 7.2 | (3,-3,0,0) |
| 59.05 | 1.5645 | 14.4 | (3,0,-3,0) |
| 61.91 | 1.4988 | 6.4 | (3,-2,-1,1) |
| 61.91 | 1.4988 | 12.9 | (3,-1,-2,1) |
| 66.77 | 1.4010 | 6.1 | (0,0,0,2) |
| 68.72 | 1.3660 | 8.6 | (3,-3,0,1) |
| 68.72 | 1.3660 | 17.1 | (3,0,-3,1) |
| 69.36 | 1.3549 | 10.8 | (4,-2,-2,0) |
| 69.36 | 1.3549 | 5.4 | (2,2,-4,0) |
| 70.09 | 1.3425 | 5.9 | (1,0,-1,2) |
| 72.63 | 1.3017 | 1.8 | (4,-3,-1,0) |
| 72.63 | 1.3017 | 1.8 | (4,-1,-3,0) |
Energy Properties
Formation Energy/atom
-0.99062
eV/atom
Energy/atom
-9.43450
eV/atom
Energy above Hull
0.7369
eV/atom
Uncorrected Energy
-9.3575
eV/atom
Volume/atom
11.88
ų
c/a Ratio
0.5170
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1302
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.1103
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.654%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9003
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-86.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019281
Reference Citation
The crystal structure and related material properties of Ta2N3F were obtained from the Materials Project database (MP-ID: mp-1019281, 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_Ta2N3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41941110
_cell_length_b 5.41941110
_cell_length_c 2.80203000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2N3F
_chemical_formula_sum 'Ta2 N3 F1'
_cell_volume 71.27012925
_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 0.66666700 0.33333300 0.50000000 1.0
Ta Ta1 1 0.33333300 0.66666700 0.50000000 1.0
N N2 1 0.50000000 0.50000000 0.00000000 1.0
N N3 1 0.50000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
