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TiSe

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10027 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiSe
MP-ID
mp-10027
Elements
2
Sites
4
Density
5.9250
g/cm³
Volume
71.09
ų
Cell a
3.4386
Å
Cell b
3.4386
Å
Cell c
6.9426
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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
25.66 3.4713 5.1 (0,0,0,2)
30.01 2.9779 32.0 (1,0,-1,0)
32.72 2.7368 18.6 (1,0,-1,1)
32.72 2.7368 9.3 (1,-1,0,1)
39.89 2.2602 100.0 (1,0,-1,2)
49.91 1.8273 7.6 (1,0,-1,3)
52.74 1.7357 10.7 (0,0,0,4)
53.28 1.7193 10.4 (1,1,-2,0)
53.28 1.7193 20.7 (2,-1,-1,0)
60.05 1.5407 3.4 (2,-1,-1,2)
61.88 1.4995 8.3 (1,0,-1,4)
62.37 1.4889 4.1 (2,0,-2,0)
63.95 1.4558 3.3 (2,0,-2,1)
68.58 1.3684 12.7 (2,0,-2,2)
68.58 1.3684 6.4 (2,-2,0,2)
75.56 1.2585 2.0 (1,0,-1,5)
76.00 1.2522 1.9 (2,0,-2,3)
78.27 1.2215 19.3 (2,-1,-1,4)
86.03 1.1301 2.4 (2,0,-2,4)
86.03 1.1301 1.2 (2,-2,0,4)
86.46 1.1255 1.2 (2,1,-3,0)
86.46 1.1255 2.3 (3,-1,-2,0)
87.88 1.1110 1.7 (3,-1,-2,1)
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Energy Properties

Formation Energy/atom
-1.09833
eV/atom
Energy/atom
-6.79403
eV/atom
Energy above Hull
0.2648
eV/atom
Uncorrected Energy
-6.5580
eV/atom
Volume/atom
17.77
ų
c/a Ratio
2.0191

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
105.341
GPa
GVRH
56.829
GPa
Young's Modulus E
144.502
GPa
Poisson Ratio ν
0.271
Pugh Ratio K/G
1.854
Vickers Hardness Est.
7.324
GPa
Ductility
Brittle
Anisotropy
0.230
Lame λ
67.455
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.533
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2300
Homogeneous Poisson ν
0.2710
Debye Temperature
544.0
K
Sound Velocity
3,447.0
m/s
Homogeneity
0.2710

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10027
Reference Citation

The crystal structure and related material properties of TiSe were obtained from the Materials Project database (MP-ID: mp-10027, 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_TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43855167
_cell_length_b   3.43855167
_cell_length_c   6.94264100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe
_chemical_formula_sum   'Ti2 Se2'
_cell_volume   71.08966656
_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  0.33333300  0.66666700  0.25000000  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.75000000  1.0
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.00000000  0.00000000  0.50000000  1.0
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