Basic Information
Formula
Ti2NiSe4
MP-ID
mp-1025281
Elements
3
Sites
7
Density
5.9348
g/cm³
Volume
131.58
ų
Cell a
3.5922
Å
Cell b
6.1708
Å
Cell c
6.9152
Å
α Angle
116.26
°
β Angle
105.05
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 16.16 | 5.4851 | 10.0 | (0,1,0) |
| 16.22 | 5.4654 | 12.0 | (0,1,-1) |
| 25.91 | 3.4383 | 7.9 | (1,0,0) |
| 26.71 | 3.3378 | 3.8 | (0,1,1) |
| 26.82 | 3.3245 | 3.6 | (0,1,-2) |
| 30.11 | 2.9679 | 14.5 | (0,0,2) |
| 32.52 | 2.7535 | 100.0 | (1,1,0) |
| 32.58 | 2.7485 | 53.6 | (1,-1,1) |
| 32.65 | 2.7426 | 27.5 | (0,2,0) |
| 32.77 | 2.7327 | 49.6 | (0,2,-2) |
| 33.70 | 2.6598 | 5.3 | (1,0,1) |
| 39.21 | 2.2978 | 1.7 | (1,2,-1) |
| 39.26 | 2.2949 | 3.4 | (1,-2,1) |
| 40.78 | 2.2127 | 1.6 | (0,1,-3) |
| 42.07 | 2.1477 | 36.6 | (1,1,1) |
| 42.15 | 2.1437 | 30.2 | (0,2,1) |
| 42.17 | 2.1429 | 62.1 | (1,-1,2) |
| 42.35 | 2.1343 | 17.4 | (0,2,-3) |
| 44.75 | 2.0252 | 1.4 | (0,3,-2) |
| 44.93 | 2.0175 | 2.5 | (1,2,0) |
| 45.86 | 1.9786 | 1.9 | (0,0,3) |
| 49.88 | 1.8284 | 1.1 | (0,3,0) |
| 50.84 | 1.7961 | 31.1 | (2,0,-1) |
| 51.18 | 1.7850 | 60.6 | (1,-3,1) |
Energy Properties
Formation Energy/atom
-1.20280
eV/atom
Energy/atom
-6.28206
eV/atom
Energy above Hull
0.0198
eV/atom
Uncorrected Energy
-6.0123
eV/atom
Volume/atom
18.80
ų
c/a Ratio
1.9250
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
69.621
GPa
GVRH
41.997
GPa
Young's Modulus E
104.899
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.658
Vickers Hardness Est.
6.858
GPa
Ductility
Ductile
Anisotropy
0.312
Lame λ
41.623
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
0.3120
Homogeneous Poisson ν
0.2490
Debye Temperature
479.1
K
Sound Velocity
2,952.9
m/s
Homogeneity
0.2490
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025281
Reference Citation
The crystal structure and related material properties of Ti2NiSe4 were obtained from the Materials Project database (MP-ID: mp-1025281, 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_Ti2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59224000
_cell_length_b 6.17075085
_cell_length_c 6.91517709
_cell_angle_alpha 116.25667689
_cell_angle_beta 105.05439414
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2NiSe4
_chemical_formula_sum 'Ti2 Ni1 Se4'
_cell_volume 131.57972840
_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 0.74772400 0.73943000 0.49544800 1.0
Ti Ti1 1 0.25227600 0.26057000 0.50455200 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.62034700 0.95400800 0.24069400 1.0
Se Se4 1 0.37965300 0.04599200 0.75930600 1.0
Se Se5 1 0.88252100 0.54782300 0.76504200 1.0
Se Se6 1 0.11747900 0.45217700 0.23495800 1.0
