Basic Information
Formula
Y6Te2Pd
MP-ID
mp-642293
Elements
3
Sites
36
Density
5.8129
g/cm³
Volume
1,022.74
ų
Cell a
4.0303
Å
Cell b
11.5345
Å
Cell c
22.0005
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
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 |
|---|---|---|---|
| 8.66 | 10.2157 | 5.5 | (0,1,1) |
| 17.36 | 5.1078 | 7.0 | (0,2,2) |
| 19.58 | 4.5333 | 5.5 | (0,2,3) |
| 21.62 | 4.1111 | 2.3 | (0,1,5) |
| 22.34 | 3.9803 | 8.2 | (0,2,4) |
| 23.38 | 3.8047 | 10.0 | (1,1,0) |
| 23.49 | 3.7875 | 1.5 | (0,3,1) |
| 23.51 | 3.7843 | 7.2 | (1,0,2) |
| 23.73 | 3.7490 | 1.7 | (1,1,1) |
| 24.53 | 3.6295 | 1.8 | (0,3,2) |
| 25.46 | 3.4982 | 2.3 | (0,2,5) |
| 25.49 | 3.4944 | 4.0 | (0,1,6) |
| 26.17 | 3.4052 | 1.2 | (0,3,3) |
| 26.39 | 3.3772 | 1.2 | (1,1,3) |
| 27.44 | 3.2509 | 5.3 | (1,0,4) |
| 28.21 | 3.1640 | 6.0 | (1,2,2) |
| 28.53 | 3.1290 | 1.9 | (1,1,4) |
| 28.85 | 3.0943 | 7.3 | (0,2,6) |
| 29.66 | 3.0121 | 41.7 | (1,2,3) |
| 31.07 | 2.8780 | 100.0 | (1,1,5) |
| 31.28 | 2.8592 | 6.1 | (0,4,1) |
| 31.59 | 2.8320 | 3.9 | (1,2,4) |
| 32.09 | 2.7894 | 49.5 | (0,4,2) |
| 32.18 | 2.7820 | 35.1 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.79608
eV/atom
Energy/atom
-6.40953
eV/atom
Energy above Hull
0.0729
eV/atom
Uncorrected Energy
-6.4095
eV/atom
Volume/atom
28.41
ų
c/a Ratio
5.4588
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0300
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.5098
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.630%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4314
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.632
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642293
Reference Citation
The crystal structure and related material properties of Y6Te2Pd were obtained from the Materials Project database (MP-ID: mp-642293, 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_Y6Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03025600
_cell_length_b 11.53454500
_cell_length_c 22.00054400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6Te2Pd
_chemical_formula_sum 'Y24 Te8 Pd4'
_cell_volume 1022.74301128
_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 0.75000000 0.57566300 0.85445400 1.0
Y Y1 1 0.25000000 0.17416300 0.39143700 1.0
Y Y2 1 0.25000000 0.88581900 0.48757500 1.0
Y Y3 1 0.75000000 0.82583700 0.60856300 1.0
Y Y4 1 0.75000000 0.87944000 0.97473200 1.0
Y Y5 1 0.75000000 0.62056000 0.47473200 1.0
Y Y6 1 0.75000000 0.38581900 0.01242500 1.0
Y Y7 1 0.25000000 0.42433700 0.14554600 1.0
Y Y8 1 0.25000000 0.07566300 0.64554600 1.0
Y Y9 1 0.25000000 0.74607800 0.23390100 1.0
Y Y10 1 0.25000000 0.04103100 0.84597500 1.0
Y Y11 1 0.25000000 0.75392200 0.73390100 1.0
Y Y12 1 0.75000000 0.25392200 0.76609900 1.0
Y Y13 1 0.75000000 0.67416300 0.10856300 1.0
Y Y14 1 0.25000000 0.12056000 0.02526800 1.0
Y Y15 1 0.75000000 0.24607800 0.26609900 1.0
Y Y16 1 0.75000000 0.54103100 0.65402500 1.0
Y Y17 1 0.25000000 0.45896900 0.34597500 1.0
Y Y18 1 0.75000000 0.95896900 0.15402500 1.0
Y Y19 1 0.75000000 0.11418100 0.51242500 1.0
Y Y20 1 0.25000000 0.32583700 0.89143700 1.0
Y Y21 1 0.75000000 0.92433700 0.35445400 1.0
Y Y22 1 0.25000000 0.61418100 0.98757500 1.0
Y Y23 1 0.25000000 0.37944000 0.52526800 1.0
Te Te24 1 0.75000000 0.96936200 0.73904600 1.0
Te Te25 1 0.75000000 0.27832200 0.62652800 1.0
Te Te26 1 0.25000000 0.77832200 0.87347200 1.0
Te Te27 1 0.25000000 0.03063800 0.26095400 1.0
Te Te28 1 0.25000000 0.72167800 0.37347200 1.0
Te Te29 1 0.25000000 0.46936200 0.76095400 1.0
Te Te30 1 0.75000000 0.22167800 0.12652800 1.0
Te Te31 1 0.75000000 0.53063800 0.23904600 1.0
Pd Pd32 1 0.75000000 0.14580600 0.92659700 1.0
Pd Pd33 1 0.25000000 0.85419400 0.07340300 1.0
Pd Pd34 1 0.25000000 0.64580600 0.57340300 1.0
Pd Pd35 1 0.75000000 0.35419400 0.42659700 1.0
