Basic Information
Formula
TiAgSe2
MP-ID
mp-1021670
Elements
3
Sites
4
Density
5.9837
g/cm³
Volume
87.04
ų
Cell a
7.6766
Å
Cell b
7.6766
Å
Cell c
7.6766
Å
α Angle
27.83
°
β Angle
27.83
°
γ Angle
27.83
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 12.00 | 7.3748 | 16.4 | (1,1,1) |
| 24.14 | 3.6874 | 12.4 | (2,2,2) |
| 28.20 | 3.1642 | 61.9 | (1,0,0) |
| 28.20 | 3.1642 | 31.0 | (0,0,1) |
| 29.07 | 3.0714 | 100.0 | (1,0,1) |
| 29.07 | 3.0714 | 50.0 | (1,1,0) |
| 32.34 | 2.7680 | 54.3 | (2,1,1) |
| 34.61 | 2.5915 | 40.7 | (2,2,1) |
| 36.55 | 2.4583 | 22.1 | (3,3,3) |
| 40.12 | 2.2477 | 83.0 | (3,2,2) |
| 40.12 | 2.2477 | 41.5 | (2,2,3) |
| 43.26 | 2.0916 | 79.9 | (3,3,2) |
| 49.37 | 1.8459 | 35.3 | (1,-1,0) |
| 49.37 | 1.8459 | 70.7 | (1,0,-1) |
| 49.43 | 1.8437 | 11.9 | (4,4,4) |
| 50.14 | 1.8193 | 26.2 | (4,3,3) |
| 51.00 | 1.7906 | 1.8 | (2,1,0) |
| 53.85 | 1.7024 | 17.1 | (4,4,3) |
| 55.69 | 1.6506 | 2.3 | (3,1,2) |
| 55.69 | 1.6506 | 4.6 | (3,2,1) |
| 57.83 | 1.5944 | 7.4 | (1,-1,1) |
| 57.83 | 1.5944 | 3.7 | (1,1,-1) |
| 58.32 | 1.5821 | 13.6 | (2,0,0) |
| 58.32 | 1.5821 | 6.8 | (0,0,2) |
Energy Properties
Formation Energy/atom
-0.94358
eV/atom
Energy/atom
-5.37615
eV/atom
Energy above Hull
0.1262
eV/atom
Uncorrected Energy
-5.1402
eV/atom
Volume/atom
21.76
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9033
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.010380
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
5.9991
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.737%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4302
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021670
Reference Citation
The crystal structure and related material properties of TiAgSe2 were obtained from the Materials Project database (MP-ID: mp-1021670, 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_TiAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67661343
_cell_length_b 7.67661343
_cell_length_c 7.67661352
_cell_angle_alpha 27.82634162
_cell_angle_beta 27.82634162
_cell_angle_gamma 27.82634551
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAgSe2
_chemical_formula_sum 'Ti1 Ag1 Se2'
_cell_volume 87.04291084
_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 0.00036200 0.00036200 0.00036200 1.0
Ag Ag1 1 0.15111600 0.15111600 0.15111600 1.0
Se Se2 1 0.26639500 0.26639500 0.26639500 1.0
Se Se3 1 0.73682700 0.73682700 0.73682700 1.0
