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Ti3Se4

Traditional Materials TRA

MP-ID: mp-1077978 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Se4
MP-ID
mp-1077978
Elements
2
Sites
7
Density
5.4138
g/cm³
Volume
140.92
ų
Cell a
3.6046
Å
Cell b
6.4772
Å
Cell c
7.0482
Å
α Angle
116.66
°
β Angle
104.82
°
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
14.68 6.0357 12.7 (0,0,1)
15.44 5.7376 3.7 (0,1,0)
15.61 5.6772 13.5 (0,1,-1)
25.79 3.4539 13.1 (1,0,0)
26.22 3.3986 2.7 (0,1,-2)
28.34 3.1497 1.8 (1,-1,0)
29.60 3.0179 30.6 (0,0,2)
31.18 2.8688 62.6 (0,2,0)
31.52 2.8386 99.8 (0,2,-2)
31.97 2.7994 94.3 (1,1,0)
31.97 2.7994 94.3 (1,-1,-1)
32.14 2.7853 91.1 (1,-1,1)
33.37 2.6849 8.6 (1,0,1)
33.37 2.6849 8.6 (1,0,-2)
38.16 2.3581 12.8 (1,-2,1)
40.02 2.2529 16.1 (0,1,-3)
40.60 2.2219 35.8 (0,2,1)
41.14 2.1940 31.1 (0,2,-3)
41.30 2.1858 76.5 (1,1,1)
41.57 2.1724 85.3 (1,-1,2)
42.64 2.1205 7.8 (0,3,-2)
43.61 2.0755 10.7 (1,2,0)
43.99 2.0583 1.8 (1,-2,2)
43.99 2.0583 1.8 (1,2,-3)
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Energy Properties

Formation Energy/atom
-1.47137
eV/atom
Energy/atom
-6.85282
eV/atom
Energy above Hull
0.0121
eV/atom
Uncorrected Energy
-15.0666
eV/atom
Volume/atom
20.13
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
0.8310
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005900
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.645
Family
Binary Alloy
Matrix Element
Se · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1077978
Reference Citation

The crystal structure and related material properties of Ti3Se4 were obtained from the Materials Project database (MP-ID: mp-1077978, 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_Ti3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60460922
_cell_length_b   6.47724267
_cell_length_c   7.04817060
_cell_angle_alpha   116.65628553
_cell_angle_beta   104.81579783
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Se4
_chemical_formula_sum   'Ti3 Se4'
_cell_volume   140.92116134
_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
  Ti  Ti1  1  0.74751295  0.70352276  0.49502691  1.0
  Ti  Ti2  1  0.25248705  0.29647724  0.50497309  1.0
  Se  Se3  1  0.63504788  0.97094225  0.27009376  1.0
  Se  Se4  1  0.36495212  0.02905775  0.72990624  1.0
  Se  Se5  1  0.88764598  0.54798772  0.77529096  1.0
  Se  Se6  1  0.11235402  0.45201228  0.22470904  1.0
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