Basic Information
Formula
Ti2CrTe4
MP-ID
mp-1025345
Elements
3
Sites
7
Density
6.4418
g/cm³
Volume
169.65
ų
Cell a
7.4558
Å
Cell b
7.4558
Å
Cell c
6.8950
Å
α Angle
63.88
°
β Angle
63.88
°
γ Angle
29.82
°
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 |
|---|---|---|---|
| 14.43 | 6.1380 | 1.6 | (0,0,1) |
| 14.75 | 6.0075 | 1.1 | (1,1,1) |
| 24.22 | 3.6754 | 5.6 | (1,0,0) |
| 24.78 | 3.5923 | 1.2 | (2,2,1) |
| 25.85 | 3.4463 | 2.8 | (1,1,2) |
| 26.59 | 3.3520 | 7.4 | (1,0,1) |
| 27.82 | 3.2069 | 26.8 | (2,2,0) |
| 29.10 | 3.0690 | 39.6 | (0,0,2) |
| 29.74 | 3.0037 | 51.0 | (2,2,2) |
| 29.92 | 2.9862 | 100.0 | (1,0,-1) |
| 30.24 | 2.9556 | 59.3 | (2,1,1) |
| 31.33 | 2.8555 | 10.4 | (2,1,0) |
| 35.85 | 2.5048 | 4.4 | (2,1,2) |
| 37.73 | 2.3844 | 10.6 | (3,3,1) |
| 37.82 | 2.3785 | 18.0 | (1,1,-2) |
| 38.61 | 2.3319 | 27.3 | (2,1,-1) |
| 38.85 | 2.3181 | 10.7 | (3,3,2) |
| 39.12 | 2.3029 | 39.3 | (3,2,1) |
| 40.05 | 2.2515 | 3.0 | (2,2,3) |
| 40.69 | 2.2176 | 3.6 | (1,0,-2) |
| 41.41 | 2.1804 | 3.4 | (3,2,2) |
| 42.38 | 2.1326 | 1.4 | (3,2,0) |
| 44.27 | 2.0460 | 3.1 | (0,0,3) |
| 46.05 | 1.9711 | 50.9 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.78911
eV/atom
Energy/atom
-6.22015
eV/atom
Energy above Hull
0.0493
eV/atom
Uncorrected Energy
-5.9790
eV/atom
Volume/atom
24.24
ų
c/a Ratio
0.9248
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.4727
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.014580
μB/ų
Elastic Properties
KVRH
49.615
GPa
GVRH
34.742
GPa
Young's Modulus E
84.502
GPa
Poisson Ratio ν
0.216
Pugh Ratio K/G
1.428
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.385
Lame λ
26.454
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 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
8.8919
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.186%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2600
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.143
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025345
Reference Citation
The crystal structure and related material properties of Ti2CrTe4 were obtained from the Materials Project database (MP-ID: mp-1025345, 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_Ti2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45581155
_cell_length_b 7.45581155
_cell_length_c 6.89495324
_cell_angle_alpha 63.88291192
_cell_angle_beta 63.88291192
_cell_angle_gamma 29.81535342
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CrTe4
_chemical_formula_sum 'Ti2 Cr1 Te4'
_cell_volume 169.64969404
_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 0.74688000 0.74688000 0.29891600 1.0
Ti Ti1 1 0.25312000 0.25312000 0.70108400 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.89307300 0.89307300 0.44694200 1.0
Te Te4 1 0.10692700 0.10692700 0.55305800 1.0
Te Te5 1 0.63546700 0.63546700 0.03096300 1.0
Te Te6 1 0.36453300 0.36453300 0.96903700 1.0
