Basic Information
Formula
Y6AgTe2
MP-ID
mp-642238
Elements
3
Sites
36
Density
5.6905
g/cm³
Volume
1,046.43
ų
Cell a
4.0871
Å
Cell b
11.6216
Å
Cell c
22.0310
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 8.03 | 11.0155 | 1.8 | (0,0,2) |
| 8.60 | 10.2791 | 4.3 | (0,1,1) |
| 8.60 | 10.2790 | 4.3 | (0,1,-1) |
| 16.09 | 5.5078 | 1.1 | (0,0,4) |
| 17.25 | 5.1396 | 8.7 | (0,2,2) |
| 17.25 | 5.1395 | 8.7 | (0,2,-2) |
| 19.48 | 4.5569 | 5.1 | (0,2,3) |
| 19.48 | 4.5568 | 5.1 | (0,2,-3) |
| 21.57 | 4.1201 | 2.7 | (0,1,5) |
| 21.57 | 4.1200 | 2.7 | (0,1,-5) |
| 22.24 | 3.9974 | 10.4 | (0,2,4) |
| 22.24 | 3.9974 | 10.4 | (0,2,-4) |
| 23.07 | 3.8556 | 11.9 | (1,1,0) |
| 23.07 | 3.8556 | 11.9 | (1,-1,0) |
| 23.21 | 3.8318 | 14.8 | (1,0,2) |
| 23.31 | 3.8153 | 2.3 | (0,3,1) |
| 23.31 | 3.8153 | 2.3 | (0,3,-1) |
| 23.42 | 3.7979 | 2.2 | (1,1,1) |
| 23.42 | 3.7979 | 2.2 | (1,1,-1) |
| 24.24 | 3.6718 | 2.6 | (0,0,6) |
| 24.36 | 3.6545 | 1.9 | (0,3,2) |
| 24.36 | 3.6544 | 1.9 | (0,3,-2) |
| 25.37 | 3.5110 | 2.6 | (0,2,5) |
| 25.37 | 3.5109 | 2.6 | (0,2,-5) |
Energy Properties
Formation Energy/atom
-0.74895
eV/atom
Energy/atom
-6.10274
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.3449
eV/atom
Volume/atom
29.07
ų
c/a Ratio
5.3904
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2241
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.9503
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.927%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3909
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.116
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642238
Reference Citation
The crystal structure and related material properties of Y6AgTe2 were obtained from the Materials Project database (MP-ID: mp-642238, 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_Y6AgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08706220
_cell_length_b 11.62155010
_cell_length_c 22.03101505
_cell_angle_alpha 89.99894989
_cell_angle_beta 90.00000990
_cell_angle_gamma 89.99998335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6AgTe2
_chemical_formula_sum 'Y24 Ag4 Te8'
_cell_volume 1046.42911132
_cell_formula_units_Z 4
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
Y Y0 1 0.75000088 0.66848281 0.89238146 1.0
Y Y1 1 0.24999981 0.12225214 0.97218034 1.0
Y Y2 1 0.75000032 0.83144848 0.39243425 1.0
Y Y3 1 0.74999943 0.38837212 0.98482877 1.0
Y Y4 1 0.24999943 0.45989465 0.65806326 1.0
Y Y5 1 0.74999929 0.11168323 0.48490857 1.0
Y Y6 1 0.25000012 0.75539549 0.26655503 1.0
Y Y7 1 0.25000004 0.33145866 0.10759067 1.0
Y Y8 1 0.75000098 0.87772000 0.02778863 1.0
Y Y9 1 0.75000048 0.54012599 0.34197096 1.0
Y Y10 1 0.24999866 0.07986098 0.35288913 1.0
Y Y11 1 0.75000121 0.62216134 0.52782004 1.0
Y Y12 1 0.25000000 0.16863783 0.60760790 1.0
Y Y13 1 0.25000028 0.04014851 0.15805578 1.0
Y Y14 1 0.75000129 0.57971551 0.14712948 1.0
Y Y15 1 0.24999874 0.42021557 0.85285560 1.0
Y Y16 1 0.24999737 0.37779216 0.47223508 1.0
Y Y17 1 0.25000031 0.74453296 0.76654186 1.0
Y Y18 1 0.75000023 0.25541249 0.23343016 1.0
Y Y19 1 0.75000041 0.24465277 0.73345689 1.0
Y Y20 1 0.25000047 0.61153555 0.01513380 1.0
Y Y21 1 0.75000066 0.92018536 0.64713991 1.0
Y Y22 1 0.75000174 0.95980959 0.84191137 1.0
Y Y23 1 0.25000024 0.88847595 0.51513989 1.0
Ag Ag24 1 0.75000022 0.14801061 0.07563763 1.0
Ag Ag25 1 0.25000161 0.85197760 0.92434189 1.0
Ag Ag26 1 0.24999955 0.64795566 0.42440116 1.0
Ag Ag27 1 0.74999989 0.35206709 0.57565352 1.0
Te Te28 1 0.25000527 0.02927038 0.73795161 1.0
Te Te29 1 0.25000340 0.77988262 0.12680984 1.0
Te Te30 1 0.25000294 0.47077821 0.23801368 1.0
Te Te31 1 0.74999873 0.97079269 0.26202852 1.0
Te Te32 1 0.74999653 0.52916007 0.76198817 1.0
Te Te33 1 0.74999275 0.27993941 0.37322823 1.0
Te Te34 1 0.24999999 0.72011566 0.62674875 1.0
Te Te35 1 0.74999672 0.22007784 0.87314818 1.0
