Ti2Nb16C15
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293059 · Space group: P1 (#1)
Basic Information
Formula
Ti2Nb16C15
MP-ID
mp-3293059
Elements
3
Sites
33
Density
7.2058
g/cm³
Volume
406.14
ų
Cell a
5.5012
Å
Cell b
5.4999
Å
Cell c
15.5092
Å
α Angle
89.96
°
β Angle
89.97
°
γ Angle
120.06
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 5.70 | 15.5092 | 4.8 | (0,0,0,1) |
| 11.41 | 7.7546 | 1.2 | (0,0,0,2) |
| 17.15 | 5.1697 | 5.9 | (0,0,0,3) |
| 18.64 | 4.7613 | 3.4 | (1,0,-1,0) |
| 19.49 | 4.5550 | 2.0 | (1,-1,0,-1) |
| 19.50 | 4.5529 | 2.1 | (1,0,-1,1) |
| 19.51 | 4.5504 | 1.0 | (1,0,-1,-1) |
| 19.51 | 4.5494 | 5.7 | (0,1,-1,-1) |
| 21.89 | 4.0599 | 1.7 | (1,-1,0,-2) |
| 21.89 | 4.0598 | 1.3 | (1,-1,0,2) |
| 21.90 | 4.0593 | 1.6 | (1,0,-1,2) |
| 21.90 | 4.0587 | 1.8 | (0,1,-1,2) |
| 21.92 | 4.0557 | 1.4 | (1,0,-1,-2) |
| 21.92 | 4.0550 | 1.4 | (0,1,-1,-2) |
| 25.45 | 3.5005 | 2.3 | (1,0,-1,-3) |
| 34.50 | 2.6000 | 1.9 | (0,1,-1,5) |
| 34.61 | 2.5919 | 98.7 | (2,-1,-1,-2) |
| 34.62 | 2.5913 | 98.6 | (1,-2,1,2) |
| 34.62 | 2.5910 | 98.5 | (1,1,-2,2) |
| 34.70 | 2.5849 | 100.0 | (0,0,0,6) |
| 37.76 | 2.3825 | 1.0 | (2,-2,0,0) |
| 37.80 | 2.3801 | 1.1 | (0,2,-2,0) |
| 38.22 | 2.3549 | 2.0 | (2,-2,0,-1) |
| 38.26 | 2.3522 | 1.0 | (0,2,-2,-1) |
Energy Properties
Formation Energy/atom
-0.67542
eV/atom
Energy/atom
-17.97328
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9733
eV/atom
Volume/atom
12.31
ų
c/a Ratio
2.8193
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.485
Element Family
4d-TM
Solute Fraction
0.515
Interstitial Fraction
0.455
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8793
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3103
J/mol·K
Ω Parameter
0.2253
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.004%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4766
smaller = more stable mixing
VEC
4.485
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-103.456
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8004
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.722
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.485
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293059
Reference Citation
The crystal structure and related material properties of Ti2Nb16C15 were obtained from the Materials Project database (MP-ID: mp-3293059, 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_Ti2Nb16C15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50116675
_cell_length_b 5.49992984
_cell_length_c 15.50917562
_cell_angle_alpha 89.96484181
_cell_angle_beta 89.96842293
_cell_angle_gamma 120.05946300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Nb16C15
_chemical_formula_sum 'Ti2 Nb16 C15'
_cell_volume 406.13505144
_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 0.77788024 0.53155918 0.41484350 1.0
Ti Ti1 1 0.75369324 0.22188584 0.08236837 1.0
Nb Nb2 1 0.46310589 0.24254654 0.74881547 1.0
Nb Nb3 1 0.75763979 0.53465814 0.91820104 1.0
Nb Nb4 1 0.77912886 0.24289182 0.58320452 1.0
Nb Nb5 1 0.46490269 0.22215996 0.25051685 1.0
Nb Nb6 1 0.10964304 0.53460281 0.74964124 1.0
Nb Nb7 1 0.46731963 0.57891028 0.08372058 1.0
Nb Nb8 1 0.42127405 0.88878910 0.41600819 1.0
Nb Nb9 1 0.46613408 0.88985831 0.91751093 1.0
Nb Nb10 1 0.42455676 0.53395531 0.58299841 1.0
Nb Nb11 1 0.10959937 0.57588139 0.25030107 1.0
Nb Nb12 1 0.13100742 0.88850628 0.58793859 1.0
Nb Nb13 1 0.10977939 0.24148171 0.92350804 1.0
Nb Nb14 1 0.75871706 0.86848243 0.25580258 1.0
Nb Nb15 1 0.11105418 0.86784804 0.07826771 1.0
Nb Nb16 1 0.75812996 0.88926706 0.74389973 1.0
Nb Nb17 1 0.13178069 0.24257745 0.41048607 1.0
C C18 1 0.44934680 0.22311665 0.00172342 1.0
C C19 1 0.77689130 0.55432365 0.66594041 1.0
C C20 1 0.77706641 0.22605865 0.33413280 1.0
C C21 1 0.10714078 0.55070519 0.00220335 1.0
C C22 1 0.44305359 0.88758590 0.66603952 1.0
C C23 1 0.44985159 0.55736646 0.33449052 1.0
C C24 1 0.77940310 0.89427190 0.00203300 1.0
C C25 1 0.11130486 0.22194727 0.66611665 1.0
C C26 1 0.10488101 0.88347136 0.33439583 1.0
C C27 1 0.44556358 0.22536177 0.49808779 1.0
C C28 1 0.78013255 0.55400515 0.16564535 1.0
C C29 1 0.77929079 0.21914008 0.83356221 1.0
C C30 1 0.10281606 0.55445277 0.49800044 1.0
C C31 1 0.45200108 0.89787818 0.16580124 1.0
C C32 1 0.44591517 0.55445239 0.83379259 1.0
