Basic Information
Formula
Ti3ZnN
MP-ID
mp-1014257
Elements
3
Sites
10
Density
5.4658
g/cm³
Volume
135.51
ų
Cell a
5.5382
Å
Cell b
5.5382
Å
Cell c
8.2998
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
147.84
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.66 | 5.3215 | 2.5 | (1,-1,0) |
| 21.41 | 4.1499 | 3.9 | (0,0,2) |
| 27.25 | 3.2725 | 18.5 | (1,-1,2) |
| 32.22 | 2.7780 | 23.1 | (1,0,1) |
| 35.43 | 2.5338 | 5.1 | (2,-2,1) |
| 36.61 | 2.4547 | 40.3 | (1,-1,3) |
| 37.42 | 2.4033 | 66.2 | (1,0,2) |
| 38.81 | 2.3206 | 56.8 | (2,-1,0) |
| 40.26 | 2.2399 | 95.1 | (2,-2,2) |
| 40.36 | 2.2349 | 100.0 | (2,-1,1) |
| 43.62 | 2.0750 | 42.6 | (0,0,4) |
| 44.74 | 2.0255 | 4.4 | (2,-1,2) |
| 44.93 | 2.0174 | 58.4 | (1,0,3) |
| 47.41 | 1.9178 | 1.9 | (2,-2,3) |
| 51.39 | 1.7780 | 10.6 | (2,-1,3) |
| 51.52 | 1.7738 | 2.3 | (3,-3,0) |
| 52.31 | 1.7489 | 10.2 | (3,-2,0) |
| 52.77 | 1.7347 | 10.1 | (3,-3,1) |
| 53.55 | 1.7113 | 6.0 | (3,-2,1) |
| 54.05 | 1.6968 | 1.4 | (1,0,4) |
| 56.22 | 1.6362 | 5.0 | (2,-2,4) |
| 56.41 | 1.6311 | 7.8 | (3,-3,2) |
| 57.16 | 1.6116 | 8.5 | (3,-2,2) |
| 58.22 | 1.5847 | 4.4 | (1,-1,5) |
Energy Properties
Formation Energy/atom
-0.97116
eV/atom
Energy/atom
-7.62805
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.3695
eV/atom
Volume/atom
13.55
ų
c/a Ratio
1.4986
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
145.730
GPa
GVRH
94.610
GPa
Young's Modulus E
233.335
GPa
Poisson Ratio ν
0.233
Pugh Ratio K/G
1.540
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.114
Lame λ
82.657
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.600
Element Family
3d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.1140
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.505%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5905
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-91.171
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014257
Reference Citation
The crystal structure and related material properties of Ti3ZnN were obtained from the Materials Project database (MP-ID: mp-1014257, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ti3ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53821855
_cell_length_b 5.53821855
_cell_length_c 8.29981295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.83917017
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3ZnN
_chemical_formula_sum 'Ti6 Zn2 N2'
_cell_volume 135.50740753
_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
Ti Ti0 1 0.62564183 0.37435817 0.04234539 1.0
Ti Ti1 1 0.37435817 0.62564183 0.54234539 1.0
Ti Ti2 1 0.37435817 0.62564183 0.95765461 1.0
Ti Ti3 1 0.62564183 0.37435817 0.45765461 1.0
Ti Ti4 1 0.96092231 0.03907769 0.25000000 1.0
Ti Ti5 1 0.03907769 0.96092231 0.75000000 1.0
Zn Zn6 1 0.25435420 0.74564580 0.25000000 1.0
Zn Zn7 1 0.74564580 0.25435420 0.75000000 1.0
N N8 1 -0.00000000 0.00000000 0.00000000 1.0
N N9 1 -0.00000000 0.00000000 0.50000000 1.0
