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
hP
Stability
No
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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.
-
GPa
Ductility
Brittle
Anisotropy
0.230
Lame λ
67.455
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.533
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
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
3D Crystal Structure Rendering
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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
