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TiPN3

弹性数据 ELA

MP-ID: mp-989613 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
TiPN3
MP-ID
mp-989613
Elements
3
Sites
5
Density
3.0871
g/cm³
Volume
65.01
ų
Cell a
5.0545
Å
Cell b
5.0545
Å
Cell c
2.8349
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
116.15
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.57 4.5371 100.0 (1,0,-1,0)
20.71 4.2899 66.8 (1,-1,0,0)
33.53 2.6728 18.7 (1,1,-2,0)
35.60 2.5217 41.3 (2,-1,-1,0)
37.41 2.4042 57.5 (1,0,-1,1)
38.05 2.3651 17.4 (1,-1,0,1)
42.13 2.1450 4.4 (2,-2,0,0)
46.71 1.9447 9.5 (1,1,-2,1)
48.30 1.8842 3.2 (2,-1,-1,1)
51.60 1.7712 21.4 (2,0,-2,1)
52.45 1.7447 5.1 (2,1,-3,0)
53.58 1.7105 11.9 (2,-2,0,1)
54.88 1.6729 4.4 (3,-1,-2,0)
56.31 1.6339 5.1 (3,-2,-1,0)
61.29 1.5124 7.2 (3,0,-3,0)
62.51 1.4858 12.2 (2,1,-3,1)
64.70 1.4407 21.5 (3,-1,-2,1)
65.25 1.4300 1.8 (3,-3,0,0)
65.90 1.4174 6.5 (0,0,0,2)
65.99 1.4156 10.1 (3,-2,-1,1)
69.47 1.3529 4.0 (1,0,-1,2)
69.89 1.3459 3.0 (1,-1,0,2)
70.46 1.3364 5.2 (2,2,-4,0)
74.34 1.2759 2.5 (3,1,-4,0)
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Energy Properties

Formation Energy/atom
-1.02688
eV/atom
Energy/atom
-10.89210
eV/atom
Energy above Hull
0.0302
eV/atom
Uncorrected Energy
-8.4548
eV/atom
Volume/atom
13.00
ų
c/a Ratio
0.5609

Electronic Properties

Metallic
Non-metal
Band Gap
0.528
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

KVRH
178.710
GPa
GVRH
62.581
GPa
Young's Modulus E
168.119
GPa
Poisson Ratio ν
0.343
Pugh Ratio K/G
2.856
Vickers Hardness Est.
3.588
GPa
Ductility
Brittle
Anisotropy
3.793
Lame λ
136.989
GPa

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.800
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.7930
Homogeneous Poisson ν
0.3430
Debye Temperature
640.1
K
Sound Velocity
5,057.5
m/s
Homogeneity
0.3430

Related Tasks

Related computation task IDs (5)
aaadbfpf aaadnvoi aaadwfdm aaaeorix aaafcucg

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989613
Reference Citation

The crystal structure and related material properties of TiPN3 were obtained from the Materials Project database (MP-ID: mp-989613, 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
Raw CIF Data 
# generated using pymatgen
data_TiPN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05445986
_cell_length_b   5.05445986
_cell_length_c   2.83485000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.15006519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPN3
_chemical_formula_sum   'Ti1 P1 N3'
_cell_volume   65.01044612
_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
  Ti  Ti0  1  0.42105000  0.57895000  0.00000000  1.0
  P  P1  1  0.07450000  0.92550000  0.50000000  1.0
  N  N2  1  0.71861000  0.77223000  0.50000000  1.0
  N  N3  1  0.18612000  0.81388000  0.00000000  1.0
  N  N4  1  0.22777000  0.28139000  0.50000000  1.0
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