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TiSe

Traditional Materials TRA

MP-ID: mp-1079888 · Space group: R-3m (#166)

Basic Information

Formula
TiSe
MP-ID
mp-1079888
Elements
2
Sites
8
Density
5.8688
g/cm³
Volume
143.54
ų
Cell a
13.0284
Å
Cell b
13.0284
Å
Cell c
13.0284
Å
α Angle
15.84
°
β Angle
15.84
°
γ Angle
15.84
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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 24)
2θd (Å)Ihkl
27.74 3.2156 7.5 (4,4,4)
30.20 2.9589 1.7 (2,1,1)
31.01 2.8836 35.4 (2,2,1)
33.08 2.7079 100.0 (3,2,2)
34.32 2.6131 13.6 (3,3,2)
37.14 2.4209 58.5 (4,3,3)
38.70 2.3266 4.9 (4,4,3)
38.70 2.3266 9.9 (4,3,4)
42.09 2.1468 5.7 (5,4,4)
42.09 2.1468 2.8 (4,4,5)
43.90 2.0624 23.0 (5,5,4)
47.73 1.9055 3.0 (6,5,5)
47.73 1.9055 1.5 (5,5,6)
49.74 1.8332 12.2 (6,6,5)
49.74 1.8332 24.3 (6,5,6)
50.87 1.7949 21.2 (1,-1,0)
50.87 1.7949 42.3 (1,0,-1)
53.93 1.7003 4.9 (7,6,6)
53.93 1.7003 2.5 (6,6,7)
57.30 1.6078 14.1 (8,8,8)
58.93 1.5672 4.3 (5,4,3)
58.93 1.5672 2.1 (4,3,5)
60.79 1.5238 3.6 (3,1,1)
60.79 1.5238 1.8 (1,1,3)
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Energy Properties

Formation Energy/atom
-1.18473
eV/atom
Energy/atom
-6.88043
eV/atom
Energy above Hull
0.1784
eV/atom
Uncorrected Energy
-6.6444
eV/atom
Volume/atom
17.94
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0072
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

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
0.590
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079888
Reference Citation

The crystal structure and related material properties of TiSe were obtained from the Materials Project database (MP-ID: mp-1079888, 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   13.02843176
_cell_length_b   13.02843176
_cell_length_c   13.02843110
_cell_angle_alpha   15.83694126
_cell_angle_beta   15.83694126
_cell_angle_gamma   15.83694167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe
_chemical_formula_sum   'Ti4 Se4'
_cell_volume   143.53966435
_cell_formula_units_Z   4
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
  Ti  Ti1  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.91436900  0.91436900  0.91436900  1.0
  Ti  Ti3  1  0.08563100  0.08563100  0.08563100  1.0
  Se  Se4  1  0.79253300  0.79253300  0.79253300  1.0
  Se  Se5  1  0.20746700  0.20746700  0.20746700  1.0
  Se  Se6  1  0.62417400  0.62417400  0.62417400  1.0
  Se  Se7  1  0.37582600  0.37582600  0.37582600  1.0
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