Basic Information
Formula
Ti(CrSe2)2
MP-ID
mp-1025279
Elements
3
Sites
7
Density
5.5101
g/cm³
Volume
140.95
ų
Cell a
6.9808
Å
Cell b
6.9808
Å
Cell c
6.5229
Å
α Angle
62.73
°
β Angle
62.73
°
γ Angle
30.25
°
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 |
|---|---|---|---|
| 14.94 | 5.9313 | 17.8 | (1,1,0) |
| 15.43 | 5.7412 | 3.6 | (0,0,1) |
| 15.57 | 5.6903 | 9.8 | (1,1,1) |
| 25.58 | 3.4825 | 3.8 | (1,0,0) |
| 26.23 | 3.3973 | 1.1 | (1,1,-1) |
| 26.48 | 3.3657 | 3.1 | (2,2,1) |
| 30.13 | 2.9657 | 14.3 | (2,2,0) |
| 31.16 | 2.8706 | 24.5 | (0,0,2) |
| 31.44 | 2.8452 | 50.5 | (2,2,2) |
| 31.86 | 2.8090 | 100.0 | (1,0,-1) |
| 32.00 | 2.7970 | 47.2 | (2,1,1) |
| 33.44 | 2.6793 | 6.6 | (2,1,0) |
| 37.85 | 2.3768 | 2.1 | (2,1,2) |
| 40.91 | 2.2057 | 17.8 | (1,1,-2) |
| 41.37 | 2.1827 | 27.6 | (3,3,2) |
| 41.53 | 2.1746 | 47.4 | (2,1,-1) |
| 41.75 | 2.1635 | 33.6 | (3,2,1) |
| 43.56 | 2.0775 | 4.6 | (1,0,-2) |
| 47.51 | 1.9137 | 3.5 | (0,0,3) |
| 48.78 | 1.8670 | 58.7 | (2,1,3) |
| 50.08 | 1.8215 | 28.2 | (1,-1,0) |
| 51.45 | 1.7762 | 1.9 | (3,2,3) |
| 52.56 | 1.7413 | 1.2 | (2,0,0) |
| 53.98 | 1.6986 | 10.4 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.98339
eV/atom
Energy/atom
-6.86700
eV/atom
Energy above Hull
0.0256
eV/atom
Uncorrected Energy
-6.5973
eV/atom
Volume/atom
20.14
ų
c/a Ratio
0.9344
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.5798
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.053780
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
8.2208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.102%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4617
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.143
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-1025279
Reference Citation
The crystal structure and related material properties of Ti(CrSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025279, 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_Ti(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98080642
_cell_length_b 6.98080642
_cell_length_c 6.52292131
_cell_angle_alpha 62.72570681
_cell_angle_beta 62.72570681
_cell_angle_gamma 30.25059248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrSe2)2
_chemical_formula_sum 'Ti1 Cr2 Se4'
_cell_volume 140.94624655
_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
Cr Cr1 1 0.73895600 0.73895600 0.27881000 1.0
Cr Cr2 1 0.26104400 0.26104400 0.72119000 1.0
Se Se3 1 0.87583100 0.87583100 0.44689900 1.0
Se Se4 1 0.12416900 0.12416900 0.55310100 1.0
Se Se5 1 0.63413600 0.63413600 0.02726800 1.0
Se Se6 1 0.36586400 0.36586400 0.97273200 1.0
