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Ti(NbSe2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025291 · Space group: C2/m (#12)

Basic Information

Formula
Ti(NbSe2)2
MP-ID
mp-1025291
Elements
3
Sites
7
Density
6.4455
g/cm³
Volume
141.57
ų
Cell a
3.5061
Å
Cell b
6.3906
Å
Cell c
7.2031
Å
α Angle
114.45
°
β Angle
104.09
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.02 6.3185 34.9 (0,0,1)
15.33 5.7796 1.6 (0,1,0)
15.76 5.6240 11.7 (0,1,-1)
24.92 3.5725 1.8 (0,1,1)
26.38 3.3785 4.5 (1,0,-1)
28.25 3.1593 1.0 (0,0,2)
29.05 3.0734 2.2 (1,1,-1)
30.94 2.8898 15.2 (0,2,0)
31.82 2.8120 48.0 (0,2,-2)
32.18 2.7817 100.0 (1,-1,-1)
32.61 2.7463 8.1 (1,1,-2)
33.25 2.6948 13.8 (1,0,-2)
37.84 2.3778 3.3 (0,1,2)
38.62 2.3313 5.8 (1,-2,0)
38.76 2.3233 13.0 (0,1,-3)
38.99 2.3103 15.3 (1,2,-2)
39.44 2.2850 17.4 (0,2,1)
40.62 2.2211 35.8 (1,-1,-2)
40.85 2.2088 12.6 (0,2,-3)
41.32 2.1852 56.0 (1,1,-3)
42.84 2.1111 2.2 (0,3,-1)
42.94 2.1062 5.3 (0,0,3)
43.34 2.0878 9.1 (0,3,-2)
43.47 2.0819 14.1 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-1.21902
eV/atom
Energy/atom
-7.23070
eV/atom
Energy above Hull
0.0315
eV/atom
Uncorrected Energy
-6.9610
eV/atom
Volume/atom
20.22
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0672
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.007540
μB/ų

Elastic Properties

KVRH
82.772
GPa
GVRH
49.134
GPa
Young's Modulus E
123.054
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.685
Vickers Hardness Est.
7.604
GPa
Ductility
Ductile
Anisotropy
0.348
Lame λ
50.016
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
32.7357
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.076%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4804
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.327
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.541
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3480
Homogeneous Poisson ν
0.2520
Debye Temperature
445.4
K
Sound Velocity
3,066.0
m/s
Homogeneity
0.2520

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025291
Reference Citation

The crystal structure and related material properties of Ti(NbSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025291, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ti(NbSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50607400
_cell_length_b   6.39055139
_cell_length_c   7.20305294
_cell_angle_alpha   114.44817484
_cell_angle_beta   104.08577232
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(NbSe2)2
_chemical_formula_sum   'Ti1 Nb2 Se4'
_cell_volume   141.57118456
_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  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.74338900  0.67700100  0.48677800  1.0
  Nb  Nb2  1  0.25661100  0.32299900  0.51322200  1.0
  Se  Se3  1  0.10151000  0.44550400  0.20302000  1.0
  Se  Se4  1  0.89849000  0.55449600  0.79698000  1.0
  Se  Se5  1  0.36298200  0.02514400  0.72596400  1.0
  Se  Se6  1  0.63701800  0.97485600  0.27403600  1.0
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