Basic Information
Formula
HfTa2N3
MP-ID
mp-1018718
Elements
3
Sites
6
Density
13.5385
g/cm³
Volume
71.43
ų
Cell a
5.2506
Å
Cell b
5.2506
Å
Cell c
2.9920
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.86 | 2.9920 | 3.3 | (0,0,0,1) |
| 34.15 | 2.6253 | 100.0 | (2,-1,-1,0) |
| 35.93 | 2.4995 | 75.3 | (1,0,-1,1) |
| 45.99 | 1.9733 | 8.1 | (2,-1,-1,1) |
| 45.99 | 1.9733 | 4.1 | (1,1,-2,1) |
| 50.41 | 1.8102 | 37.8 | (2,0,-2,1) |
| 61.14 | 1.5157 | 6.4 | (3,-3,0,0) |
| 61.14 | 1.5157 | 12.8 | (3,0,-3,0) |
| 62.04 | 1.4960 | 7.1 | (0,0,0,2) |
| 62.30 | 1.4903 | 21.0 | (3,-1,-2,1) |
| 62.30 | 1.4903 | 10.5 | (2,1,-3,1) |
| 69.52 | 1.3521 | 1.2 | (3,-3,0,1) |
| 69.52 | 1.3521 | 2.3 | (3,0,-3,1) |
| 71.93 | 1.3126 | 9.2 | (4,-2,-2,0) |
| 71.93 | 1.3126 | 4.6 | (2,2,-4,0) |
| 72.76 | 1.2998 | 15.5 | (2,-1,-1,2) |
| 72.76 | 1.2998 | 7.7 | (1,1,-2,2) |
| 79.78 | 1.2021 | 1.1 | (4,-2,-2,1) |
| 83.11 | 1.1621 | 4.8 | (4,-3,-1,1) |
| 83.11 | 1.1621 | 9.6 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
-1.16003
eV/atom
Energy/atom
-29.44692
eV/atom
Energy above Hull
0.4066
eV/atom
Uncorrected Energy
-10.7378
eV/atom
Volume/atom
11.91
ų
c/a Ratio
0.5699
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
271.821
GPa
GVRH
91.152
GPa
Young's Modulus E
245.962
GPa
Poisson Ratio ν
0.349
Pugh Ratio K/G
2.982
Vickers Hardness Est.
4.804
GPa
Ductility
Brittle
Anisotropy
3.227
Lame λ
211.053
GPa
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
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.2270
Homogeneous Poisson ν
0.3490
Debye Temperature
380.2
K
Sound Velocity
2,917.0
m/s
Homogeneity
0.3490
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018718
Reference Citation
The crystal structure and related material properties of HfTa2N3 were obtained from the Materials Project database (MP-ID: mp-1018718, 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_HfTa2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25055474
_cell_length_b 5.25055474
_cell_length_c 2.99200400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000930
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTa2N3
_chemical_formula_sum 'Hf1 Ta2 N3'
_cell_volume 71.43369936
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.66666700 0.33333300 0.50000000 1.0
Ta Ta2 1 0.33333300 0.66666700 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.50000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.00000000 1.0
