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Tc3Ni

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867357 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Tc3Ni
MP-ID
mp-867357
Elements
2
Sites
8
Density
11.0904
g/cm³
Volume
105.62
ų
Cell a
5.3262
Å
Cell b
5.3262
Å
Cell c
4.2989
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
Yes
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 15)
2θd (Å)Ihkl
19.24 4.6127 1.7 (1,0,-1,0)
28.38 3.1449 3.1 (1,0,-1,1)
33.65 2.6631 1.4 (2,-1,-1,0)
39.06 2.3063 8.2 (0,2,-2,0)
39.06 2.3063 16.3 (2,0,-2,0)
42.04 2.1495 26.4 (0,0,0,2)
44.58 2.0323 100.0 (2,0,-2,1)
57.00 1.6156 1.1 (3,-1,-2,1)
58.72 1.5724 14.3 (2,0,-2,2)
70.76 1.3316 10.7 (2,2,-4,0)
70.76 1.3316 5.3 (4,-2,-2,0)
78.60 1.2172 17.7 (2,0,-2,3)
83.91 1.1532 1.7 (4,0,-4,0)
85.85 1.1320 19.0 (4,-2,-2,2)
87.60 1.1138 13.7 (4,0,-4,1)
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Energy Properties

Formation Energy/atom
-0.11540
eV/atom
Energy/atom
-22.58432
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.5843
eV/atom
Volume/atom
13.20
ų
c/a Ratio
0.8071

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
286.678
GPa
GVRH
150.925
GPa
Young's Modulus E
385.181
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.899
Vickers Hardness Est.
14.767
GPa
Ductility
Brittle
Anisotropy
0.103
Lame λ
186.061
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Tc · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1030
Homogeneous Poisson ν
0.2760
Debye Temperature
940.6
K
Sound Velocity
4,108.3
m/s
Homogeneity
0.2760

Related Tasks

Related computation task IDs (5)
aaaciaza aaaduriv aaaeljgd aaaeqegt aaafbcti

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867357
Reference Citation

The crystal structure and related material properties of Tc3Ni were obtained from the Materials Project database (MP-ID: mp-867357, 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_Tc3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32623269
_cell_length_b   5.32623303
_cell_length_c   4.29892048
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Ni
_chemical_formula_sum   'Tc6 Ni2'
_cell_volume   105.61615484
_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
  Tc  Tc0  1  0.83407210  0.66814519  0.75000100  1.0
  Tc  Tc1  1  0.16592590  0.83407310  0.24999900  1.0
  Tc  Tc2  1  0.66814619  0.83407310  0.24999900  1.0
  Tc  Tc3  1  0.16592590  0.33185281  0.24999900  1.0
  Tc  Tc4  1  0.83407310  0.16592690  0.75000100  1.0
  Tc  Tc5  1  0.33185281  0.16592690  0.75000100  1.0
  Ni  Ni6  1  0.66666500  0.33333200  0.24999900  1.0
  Ni  Ni7  1  0.33333300  0.66666600  0.75000100  1.0
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