Basic Information
Formula
Ta4AlN3
MP-ID
mp-1105475
Elements
3
Sites
16
Density
13.1344
g/cm³
Volume
200.46
ų
Cell a
3.0857
Å
Cell b
3.0857
Å
Cell c
24.3104
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
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 |
|---|---|---|---|
| 7.27 | 12.1552 | 74.7 | (0,0,0,2) |
| 14.57 | 6.0776 | 13.9 | (0,0,0,4) |
| 21.94 | 4.0517 | 13.7 | (0,0,0,6) |
| 29.39 | 3.0388 | 18.2 | (0,0,0,8) |
| 33.53 | 2.6723 | 7.7 | (1,0,-1,0) |
| 33.53 | 2.6723 | 3.8 | (1,-1,0,0) |
| 33.74 | 2.6563 | 9.5 | (1,0,-1,1) |
| 34.36 | 2.6100 | 38.1 | (1,0,-1,2) |
| 34.36 | 2.6100 | 19.1 | (1,-1,0,2) |
| 35.37 | 2.5379 | 32.4 | (1,0,-1,3) |
| 36.74 | 2.4463 | 47.6 | (1,0,-1,4) |
| 36.98 | 2.4310 | 44.4 | (0,0,0,10) |
| 38.44 | 2.3419 | 44.3 | (1,0,-1,5) |
| 38.44 | 2.3419 | 22.1 | (1,-1,0,5) |
| 40.43 | 2.2308 | 100.0 | (1,0,-1,6) |
| 42.69 | 2.1179 | 16.4 | (1,0,-1,7) |
| 42.69 | 2.1179 | 8.2 | (1,-1,0,7) |
| 45.18 | 2.0067 | 2.7 | (1,0,-1,8) |
| 47.88 | 1.8997 | 3.2 | (1,0,-1,9) |
| 50.77 | 1.7983 | 1.9 | (1,0,-1,10) |
| 53.83 | 1.7031 | 4.0 | (1,0,-1,11) |
| 53.83 | 1.7031 | 2.0 | (1,-1,0,11) |
| 57.05 | 1.6144 | 24.1 | (1,0,-1,12) |
| 57.05 | 1.6144 | 12.1 | (1,-1,0,12) |
Energy Properties
Formation Energy/atom
-0.86870
eV/atom
Energy/atom
-29.42941
eV/atom
Energy above Hull
0.3222
eV/atom
Uncorrected Energy
-10.2394
eV/atom
Volume/atom
12.53
ų
c/a Ratio
7.8784
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0085
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.375
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.1274
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.652%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7357
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-113.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105475
Reference Citation
The crystal structure and related material properties of Ta4AlN3 were obtained from the Materials Project database (MP-ID: mp-1105475, 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_Ta4AlN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08569949
_cell_length_b 3.08569949
_cell_length_c 24.31041800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4AlN3
_chemical_formula_sum 'Ta8 Al2 N6'
_cell_volume 200.46121734
_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
Ta Ta0 1 0.33333300 0.66666700 0.44857700 1.0
Ta Ta1 1 0.66666700 0.33333300 0.55142300 1.0
Ta Ta2 1 0.66666700 0.33333300 0.94857700 1.0
Ta Ta3 1 0.33333300 0.66666700 0.05142300 1.0
Ta Ta4 1 0.00000000 0.00000000 0.34045700 1.0
Ta Ta5 1 0.00000000 0.00000000 0.65954300 1.0
Ta Ta6 1 0.00000000 0.00000000 0.84045700 1.0
Ta Ta7 1 0.00000000 0.00000000 0.15954300 1.0
Al Al8 1 0.33333300 0.66666700 0.25000000 1.0
Al Al9 1 0.66666700 0.33333300 0.75000000 1.0
N N10 1 0.00000000 0.00000000 0.50000000 1.0
N N11 1 0.00000000 0.00000000 0.00000000 1.0
N N12 1 0.66666700 0.33333300 0.39367200 1.0
N N13 1 0.33333300 0.66666700 0.60632800 1.0
N N14 1 0.33333300 0.66666700 0.89367200 1.0
N N15 1 0.66666700 0.33333300 0.10632800 1.0
