Basic Information
Formula
CrAgTe2
MP-ID
mp-1018084
Elements
3
Sites
4
Density
6.4839
g/cm³
Volume
106.30
ų
Cell a
4.1090
Å
Cell b
4.1090
Å
Cell c
7.6471
Å
α Angle
74.42
°
β Angle
74.42
°
γ Angle
60.00
°
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 |
|---|---|---|---|
| 12.17 | 7.2698 | 12.1 | (0,0,1) |
| 24.49 | 3.6349 | 9.5 | (0,0,2) |
| 25.36 | 3.5121 | 33.7 | (1,0,0) |
| 26.35 | 3.3829 | 100.0 | (1,1,0) |
| 29.99 | 2.9800 | 28.6 | (1,0,-1) |
| 29.99 | 2.9800 | 14.3 | (1,1,2) |
| 32.47 | 2.7573 | 23.5 | (1,0,2) |
| 37.10 | 2.4233 | 10.1 | (0,0,3) |
| 38.40 | 2.3441 | 74.0 | (1,0,-2) |
| 41.74 | 2.1641 | 43.4 | (1,0,3) |
| 44.08 | 2.0545 | 24.6 | (1,-1,0) |
| 44.08 | 2.0545 | 49.3 | (2,1,1) |
| 45.90 | 1.9771 | 1.6 | (2,1,0) |
| 48.99 | 1.8595 | 5.9 | (1,0,-3) |
| 48.99 | 1.8595 | 2.9 | (1,1,4) |
| 50.20 | 1.8175 | 2.1 | (0,0,4) |
| 51.07 | 1.7886 | 2.6 | (1,-1,2) |
| 51.07 | 1.7886 | 5.2 | (2,1,-1) |
| 51.54 | 1.7734 | 2.9 | (2,0,1) |
| 51.54 | 1.7734 | 1.5 | (2,2,1) |
| 52.08 | 1.7560 | 10.2 | (2,0,0) |
| 52.08 | 1.7560 | 5.1 | (2,2,2) |
| 52.86 | 1.7320 | 6.2 | (1,0,4) |
| 52.86 | 1.7320 | 3.1 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.34648
eV/atom
Energy/atom
-5.04213
eV/atom
Energy above Hull
0.0431
eV/atom
Uncorrected Energy
-4.8311
eV/atom
Volume/atom
26.57
ų
c/a Ratio
1.8611
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9997
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.028220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 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
6.0907
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.348%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1799
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.725
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018084
Reference Citation
The crystal structure and related material properties of CrAgTe2 were obtained from the Materials Project database (MP-ID: mp-1018084, 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_CrAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10900716
_cell_length_b 4.10900716
_cell_length_c 7.64711862
_cell_angle_alpha 74.41523593
_cell_angle_beta 74.41523593
_cell_angle_gamma 60.00001346
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgTe2
_chemical_formula_sum 'Cr1 Ag1 Te2'
_cell_volume 106.29891015
_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
Cr Cr0 1 0.00124800 0.00124800 0.99625600 1.0
Ag Ag1 1 0.85632500 0.85632500 0.43102500 1.0
Te Te2 1 0.73167100 0.73167100 0.80498700 1.0
Te Te3 1 0.26675500 0.26675500 0.19973500 1.0
