Ti4TcGe3C
高熵材料 HEAMP-ID: mp-3294085 · Space group: P-31m (#162)
Basic Information
Formula
Ti4TcGe3C
MP-ID
mp-3294085
Elements
4
Sites
18
Density
6.8531
g/cm³
Volume
251.71
ų
Cell a
7.4918
Å
Cell b
7.4918
Å
Cell c
5.1783
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.65 | 6.4881 | 21.0 | (1,0,-1,0) |
| 17.12 | 5.1783 | 6.2 | (0,0,0,1) |
| 21.96 | 4.0473 | 5.2 | (1,0,-1,1) |
| 23.75 | 3.7459 | 2.4 | (2,-1,-1,0) |
| 29.43 | 3.0351 | 22.5 | (2,-1,-1,1) |
| 34.64 | 2.5892 | 13.7 | (0,0,0,2) |
| 36.65 | 2.4523 | 31.0 | (3,-1,-2,0) |
| 37.40 | 2.4048 | 8.4 | (1,0,-1,2) |
| 40.71 | 2.2163 | 100.0 | (3,-1,-2,1) |
| 41.77 | 2.1627 | 42.8 | (3,0,-3,0) |
| 42.44 | 2.1299 | 58.1 | (1,1,-2,2) |
| 42.44 | 2.1299 | 29.1 | (2,-1,-1,2) |
| 44.79 | 2.0237 | 6.8 | (0,2,-2,2) |
| 44.79 | 2.0237 | 13.7 | (2,0,-2,2) |
| 45.45 | 1.9957 | 3.0 | (3,0,-3,1) |
| 48.61 | 1.8730 | 3.9 | (4,-2,-2,0) |
| 50.73 | 1.7995 | 3.9 | (1,3,-4,0) |
| 50.73 | 1.7995 | 7.8 | (4,-1,-3,0) |
| 51.91 | 1.7613 | 12.7 | (4,-2,-2,1) |
| 53.94 | 1.6998 | 21.6 | (4,-1,-3,1) |
| 58.91 | 1.5677 | 4.1 | (2,-1,-1,3) |
| 61.06 | 1.5175 | 14.4 | (4,-2,-2,2) |
| 65.22 | 1.4306 | 2.1 | (5,-2,-3,1) |
| 65.98 | 1.4158 | 3.0 | (1,4,-5,0) |
Energy Properties
Formation Energy/atom
-0.79519
eV/atom
Energy/atom
-15.15951
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1595
eV/atom
Volume/atom
13.98
ų
c/a Ratio
0.6912
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.5412
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.273%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3255
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.602
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294085
Reference Citation
The crystal structure and related material properties of Ti4TcGe3C were obtained from the Materials Project database (MP-ID: mp-3294085, 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_Ti4TcGe3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49182479
_cell_length_b 7.49182516
_cell_length_c 5.17833285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999839
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4TcGe3C
_chemical_formula_sum 'Ti8 Tc2 Ge6 C2'
_cell_volume 251.70732061
_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 0.66666700 0.33333300 0.50000000 1.0
Ti Ti1 1 0.33333300 0.66666700 0.50000000 1.0
Ti Ti2 1 0.22893674 0.00000000 0.25278207 1.0
Ti Ti3 1 0.77106326 0.00000000 0.74721793 1.0
Ti Ti4 1 1.00000000 0.22893674 0.25278207 1.0
Ti Ti5 1 0.00000000 0.77106326 0.74721793 1.0
Ti Ti6 1 0.77106326 0.77106326 0.25278207 1.0
Ti Ti7 1 0.22893674 0.22893674 0.74721793 1.0
Tc Tc8 1 0.33333300 0.66666700 0.00000000 1.0
Tc Tc9 1 0.66666700 0.33333300 0.00000000 1.0
Ge Ge10 1 0.59562268 0.00000000 0.24354456 1.0
Ge Ge11 1 0.40437732 0.00000000 0.75645544 1.0
Ge Ge12 1 0.00000000 0.59562268 0.24354456 1.0
Ge Ge13 1 1.00000000 0.40437732 0.75645544 1.0
Ge Ge14 1 0.40437732 0.40437732 0.24354456 1.0
Ge Ge15 1 0.59562268 0.59562268 0.75645544 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
