Basic Information
Formula
Ti2CoSe4
MP-ID
mp-1025347
Elements
3
Sites
7
Density
6.0451
g/cm³
Volume
129.25
ų
Cell a
3.5884
Å
Cell b
6.1436
Å
Cell c
6.8421
Å
α Angle
116.35
°
β Angle
105.20
°
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 |
|---|---|---|---|
| 16.25 | 5.4550 | 8.3 | (0,1,0) |
| 16.33 | 5.4287 | 10.9 | (0,1,-1) |
| 25.97 | 3.4313 | 7.4 | (1,0,0) |
| 26.97 | 3.3064 | 2.8 | (0,1,1) |
| 27.11 | 3.2889 | 2.9 | (0,1,-2) |
| 30.50 | 2.9313 | 13.6 | (0,0,2) |
| 32.65 | 2.7428 | 100.0 | (1,1,0) |
| 32.73 | 2.7361 | 47.5 | (1,-1,1) |
| 32.84 | 2.7275 | 25.4 | (0,2,0) |
| 33.00 | 2.7144 | 50.0 | (0,2,-2) |
| 33.91 | 2.6433 | 5.5 | (1,0,1) |
| 39.40 | 2.2867 | 3.4 | (1,-2,1) |
| 41.29 | 2.1866 | 2.0 | (0,1,-3) |
| 42.38 | 2.1326 | 30.5 | (1,1,1) |
| 42.50 | 2.1269 | 29.7 | (0,2,1) |
| 42.52 | 2.1263 | 63.2 | (1,-1,2) |
| 42.77 | 2.1145 | 13.5 | (0,2,-3) |
| 44.98 | 2.0153 | 1.4 | (0,3,-2) |
| 45.16 | 2.0075 | 2.6 | (1,2,0) |
| 46.47 | 1.9542 | 2.9 | (0,0,3) |
| 50.17 | 1.8183 | 1.4 | (0,3,0) |
| 50.89 | 1.7942 | 29.8 | (2,0,-1) |
| 51.37 | 1.7786 | 57.3 | (1,-3,1) |
| 55.52 | 1.6551 | 16.3 | (1,1,2) |
Energy Properties
Formation Energy/atom
-1.17476
eV/atom
Energy/atom
-6.44734
eV/atom
Energy above Hull
0.0478
eV/atom
Uncorrected Energy
-6.1776
eV/atom
Volume/atom
18.46
ų
c/a Ratio
1.9067
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1173
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008640
μB/ų
Elastic Properties
Elastic data not available
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
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
1.8936
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.123%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4560
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.571
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025347
Reference Citation
The crystal structure and related material properties of Ti2CoSe4 were obtained from the Materials Project database (MP-ID: mp-1025347, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ti2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58842200
_cell_length_b 6.14362452
_cell_length_c 6.84211396
_cell_angle_alpha 116.35456077
_cell_angle_beta 105.20245368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoSe4
_chemical_formula_sum 'Ti2 Co1 Se4'
_cell_volume 129.24555767
_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 0.25218500 0.26472700 0.50437000 1.0
Ti Ti1 1 0.74781500 0.73527300 0.49563000 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.11393000 0.44950300 0.22786000 1.0
Se Se4 1 0.88607000 0.55049700 0.77214000 1.0
Se Se5 1 0.38061700 0.04532200 0.76123400 1.0
Se Se6 1 0.61938300 0.95467800 0.23876600 1.0
