Basic Information
Formula
Nd20Sn15Te
MP-ID
mp-3293735
Elements
3
Sites
36
Density
7.0103
g/cm³
Volume
1,135.35
ų
Cell a
8.3875
Å
Cell b
8.4348
Å
Cell c
16.0501
Å
α Angle
89.73
°
β Angle
90.78
°
γ Angle
90.27
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 11.03 | 8.0242 | 19.5 | (0,0,2) |
| 21.07 | 4.2173 | 2.8 | (0,2,0) |
| 21.19 | 4.1933 | 2.3 | (2,0,0) |
| 22.16 | 4.0121 | 1.8 | (0,0,4) |
| 22.45 | 3.9606 | 1.1 | (1,1,3) |
| 23.65 | 3.7618 | 22.2 | (2,-1,0) |
| 23.74 | 3.7480 | 19.5 | (2,1,0) |
| 24.17 | 3.6829 | 5.0 | (1,-2,-1) |
| 24.22 | 3.6742 | 1.5 | (2,-1,-1) |
| 24.28 | 3.6661 | 5.1 | (1,-2,1) |
| 24.30 | 3.6632 | 4.9 | (1,2,-1) |
| 24.32 | 3.6600 | 6.7 | (1,2,1) |
| 24.33 | 3.6579 | 1.3 | (2,1,-1) |
| 26.02 | 3.4248 | 14.1 | (2,-1,-2) |
| 26.14 | 3.4090 | 14.6 | (2,1,-2) |
| 26.31 | 3.3876 | 23.4 | (2,-1,2) |
| 26.35 | 3.3828 | 21.2 | (2,1,2) |
| 26.84 | 3.3221 | 1.7 | (2,0,-3) |
| 27.20 | 3.2787 | 4.0 | (2,0,3) |
| 28.81 | 3.0992 | 81.3 | (1,-2,-3) |
| 28.82 | 3.0979 | 17.0 | (2,-1,-3) |
| 28.95 | 3.0842 | 18.1 | (2,1,-3) |
| 29.00 | 3.0794 | 85.7 | (1,2,-3) |
| 29.05 | 3.0737 | 97.3 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.94375
eV/atom
Energy/atom
-28.30403
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.3040
eV/atom
Volume/atom
31.54
ų
c/a Ratio
1.9136
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0645
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7909
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.5753
J/mol·K
Ω Parameter
0.2286
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.218%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4124
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.361
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7199
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293735
Reference Citation
The crystal structure and related material properties of Nd20Sn15Te were obtained from the Materials Project database (MP-ID: mp-3293735, 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_Nd20Sn15Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38744572
_cell_length_b 8.43475993
_cell_length_c 16.05005052
_cell_angle_alpha 89.73182564
_cell_angle_beta 90.77707147
_cell_angle_gamma 90.26875015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd20Sn15Te
_chemical_formula_sum 'Nd20 Sn15 Te1'
_cell_volume 1135.34931417
_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
Nd Nd0 1 0.05682691 0.16451412 0.38996505 1.0
Nd Nd1 1 0.38871260 0.83761272 0.11627059 1.0
Nd Nd2 1 0.10793241 0.33614880 0.61492658 1.0
Nd Nd3 1 0.45873747 0.67580021 0.89569087 1.0
Nd Nd4 1 0.88828873 0.66036288 0.11750654 1.0
Nd Nd5 1 0.11323873 0.33979183 0.88238877 1.0
Nd Nd6 1 0.22302021 0.50035756 0.24760139 1.0
Nd Nd7 1 0.72278886 0.99840669 0.24709732 1.0
Nd Nd8 1 0.44409941 0.67738311 0.60762995 1.0
Nd Nd9 1 0.27742740 0.00206790 0.75270841 1.0
Nd Nd10 1 0.60300200 0.15722430 0.61602172 1.0
Nd Nd11 1 0.77706737 0.50023801 0.75795231 1.0
Nd Nd12 1 0.89775239 0.66358742 0.38372412 1.0
Nd Nd13 1 0.03982197 0.17617201 0.10393628 1.0
Nd Nd14 1 0.95940159 0.82615310 0.89584106 1.0
Nd Nd15 1 0.61203451 0.16084347 0.88290388 1.0
Nd Nd16 1 0.54103513 0.32464662 0.10426888 1.0
Nd Nd17 1 0.39461389 0.83731173 0.38406875 1.0
Nd Nd18 1 0.95139972 0.83600556 0.60725715 1.0
Nd Nd19 1 0.54347549 0.32157570 0.39142093 1.0
Sn Sn20 1 0.73540083 0.98232221 0.45448551 1.0
Sn Sn21 1 0.65085222 0.86182285 0.74903209 1.0
Sn Sn22 1 0.23273994 0.51786116 0.45376996 1.0
Sn Sn23 1 0.27248944 0.02849511 0.95583149 1.0
Sn Sn24 1 0.84831142 0.36128048 0.25166689 1.0
Sn Sn25 1 0.77338623 0.47251880 0.95671503 1.0
Sn Sn26 1 0.59237770 0.62360623 0.25243996 1.0
Sn Sn27 1 0.22712865 0.52597200 0.04429965 1.0
Sn Sn28 1 0.40872973 0.37650460 0.74704706 1.0
Sn Sn29 1 0.14999047 0.63891075 0.74827248 1.0
Sn Sn30 1 0.90837584 0.12627649 0.74770327 1.0
Sn Sn31 1 0.26872318 0.02074955 0.54669900 1.0
Sn Sn32 1 0.72725355 0.97167180 0.04403283 1.0
Sn Sn33 1 0.34912705 0.13620014 0.24889399 1.0
Sn Sn34 1 0.09232695 0.87363656 0.24987407 1.0
Te Te35 1 0.76210903 0.48596554 0.55005417 1.0
