Basic Information
Formula
Ti2VSe4
MP-ID
mp-1025203
Elements
3
Sites
7
Density
5.4687
g/cm³
Volume
140.44
ų
Cell a
3.6316
Å
Cell b
6.3942
Å
Cell c
7.0248
Å
α Angle
115.98
°
β Angle
104.98
°
γ Angle
90.01
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.65 | 6.0480 | 13.0 | (0,0,1) |
| 15.55 | 5.6988 | 5.9 | (0,1,0) |
| 15.81 | 5.6065 | 16.3 | (0,1,-1) |
| 25.61 | 3.4783 | 6.8 | (1,0,-1) |
| 25.61 | 3.4781 | 6.7 | (1,0,0) |
| 26.37 | 3.3804 | 3.9 | (0,1,-2) |
| 29.54 | 3.0240 | 31.3 | (0,0,2) |
| 31.39 | 2.8494 | 62.7 | (0,2,0) |
| 31.84 | 2.8107 | 93.5 | (1,-1,-1) |
| 31.85 | 2.8101 | 93.8 | (1,1,0) |
| 31.92 | 2.8033 | 100.0 | (0,2,-2) |
| 32.10 | 2.7881 | 47.6 | (1,-1,1) |
| 32.11 | 2.7879 | 47.8 | (1,1,-2) |
| 33.20 | 2.6986 | 8.8 | (1,0,-2) |
| 33.20 | 2.6983 | 8.8 | (1,0,1) |
| 38.35 | 2.3471 | 5.2 | (1,-2,1) |
| 38.36 | 2.3467 | 5.2 | (1,2,-2) |
| 40.11 | 2.2480 | 11.9 | (0,1,-3) |
| 40.66 | 2.2187 | 35.4 | (0,2,1) |
| 41.12 | 2.1950 | 42.0 | (1,-1,-2) |
| 41.13 | 2.1945 | 41.7 | (1,1,1) |
| 41.51 | 2.1754 | 33.9 | (0,2,-3) |
| 41.55 | 2.1735 | 43.9 | (1,1,-3) |
| 41.55 | 2.1735 | 44.2 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-1.30536
eV/atom
Energy/atom
-6.85658
eV/atom
Energy above Hull
0.0166
eV/atom
Uncorrected Energy
-15.1671
eV/atom
Volume/atom
20.06
ų
c/a Ratio
1.9344
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0237
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.007290
μB/ų
Elastic Properties
KVRH
67.424
GPa
GVRH
46.399
GPa
Young's Modulus E
113.225
GPa
Poisson Ratio ν
0.220
Pugh Ratio K/G
1.453
Vickers Hardness Est.
9.191
GPa
Ductility
Ductile
Anisotropy
0.454
Lame λ
36.491
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4540
Homogeneous Poisson ν
0.2200
Debye Temperature
517.7
K
Sound Velocity
3,222.8
m/s
Homogeneity
0.2200
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025203
Reference Citation
The crystal structure and related material properties of Ti2VSe4 were obtained from the Materials Project database (MP-ID: mp-1025203, 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_Ti2VSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63156290
_cell_length_b 6.39420347
_cell_length_c 7.02475792
_cell_angle_alpha 115.97956953
_cell_angle_beta 104.97984278
_cell_angle_gamma 90.01327670
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VSe4
_chemical_formula_sum 'Ti2 V1 Se4'
_cell_volume 140.44071801
_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 0.25448227 0.29077277 0.50856641 1.0
Ti Ti1 1 0.74553222 0.70922571 0.49143601 1.0
V V2 1 -0.00000748 -0.00000936 0.00000189 1.0
Se Se3 1 0.11414205 0.45194067 0.22891694 1.0
Se Se4 1 0.88585893 0.54803350 0.77105820 1.0
Se Se5 1 0.36579004 0.02605611 0.73111589 1.0
Se Se6 1 0.63420197 0.97398159 0.26890466 1.0
