Nd8Tm12Si15Ag
High-Entropy Materials HEAMP-ID: mp-3293141 · Space group: P1 (#1)
Basic Information
Formula
Nd8Tm12Si15Ag
MP-ID
mp-3293141
Elements
4
Sites
36
Density
7.2862
g/cm³
Volume
845.58
ų
Cell a
7.7090
Å
Cell b
7.7416
Å
Cell c
14.1689
Å
α Angle
89.75
°
β Angle
89.84
°
γ Angle
90.11
°
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 |
|---|---|---|---|
| 6.24 | 14.1687 | 3.7 | (0,0,1) |
| 13.01 | 6.8064 | 8.3 | (0,1,1) |
| 13.06 | 6.7809 | 1.8 | (0,1,-1) |
| 13.06 | 6.7797 | 9.3 | (1,0,1) |
| 13.09 | 6.7634 | 10.0 | (1,0,-1) |
| 16.21 | 5.4678 | 4.4 | (1,-1,0) |
| 16.24 | 5.4572 | 8.0 | (1,1,0) |
| 16.97 | 5.2237 | 3.9 | (1,0,2) |
| 17.00 | 5.2148 | 1.6 | (0,1,-2) |
| 17.02 | 5.2088 | 1.2 | (1,0,-2) |
| 17.38 | 5.1014 | 1.0 | (1,1,1) |
| 20.49 | 4.3341 | 14.4 | (1,1,2) |
| 20.51 | 4.3308 | 10.5 | (1,-1,-2) |
| 20.53 | 4.3262 | 6.6 | (1,-1,2) |
| 20.60 | 4.3125 | 7.4 | (1,1,-2) |
| 22.98 | 3.8708 | 10.8 | (0,2,0) |
| 23.07 | 3.8545 | 4.6 | (2,0,0) |
| 23.80 | 3.7382 | 11.0 | (0,2,1) |
| 23.86 | 3.7297 | 14.4 | (0,2,-1) |
| 23.91 | 3.7220 | 10.6 | (2,0,1) |
| 23.94 | 3.7166 | 20.2 | (2,0,-1) |
| 24.87 | 3.5804 | 23.2 | (1,1,3) |
| 24.90 | 3.5761 | 22.8 | (1,-1,-3) |
| 24.93 | 3.5722 | 19.5 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-0.81335
eV/atom
Energy/atom
-23.30666
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.3067
eV/atom
Volume/atom
23.49
ų
c/a Ratio
1.8380
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2248
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.417
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6839
J/mol·K
Ω Parameter
1.0837
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.043%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3481
smaller = more stable mixing
VEC
6.972
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.578
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8402
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293141
Reference Citation
The crystal structure and related material properties of Nd8Tm12Si15Ag were obtained from the Materials Project database (MP-ID: mp-3293141, 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_Nd8Tm12Si15Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70898094
_cell_length_b 7.74159673
_cell_length_c 14.16888612
_cell_angle_alpha 89.74519365
_cell_angle_beta 89.83611295
_cell_angle_gamma 90.11044749
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8Tm12Si15Ag
_chemical_formula_sum 'Nd8 Tm12 Si15 Ag1'
_cell_volume 845.58318313
_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 0.64906045 0.99186063 0.45988334 1.0
Nd Nd1 1 0.35793357 0.00591757 0.96014363 1.0
Nd Nd2 1 0.98806902 0.63826341 0.53957341 1.0
Nd Nd3 1 0.49471013 0.85524031 0.20993573 1.0
Nd Nd4 1 0.51127563 0.15165985 0.71321305 1.0
Nd Nd5 1 0.85584284 0.49845781 0.79242444 1.0
Nd Nd6 1 0.14343505 0.50319171 0.28889899 1.0
Nd Nd7 1 0.00733329 0.35609053 0.04042274 1.0
Tm Tm8 1 0.49385783 0.35666825 0.12305476 1.0
Tm Tm9 1 0.98617893 0.15077494 0.63073970 1.0
Tm Tm10 1 0.85832049 0.00580268 0.87462819 1.0
Tm Tm11 1 0.13935254 0.98853971 0.37192327 1.0
Tm Tm12 1 0.50835089 0.63764381 0.62355207 1.0
Tm Tm13 1 0.36032932 0.49480211 0.87793166 1.0
Tm Tm14 1 0.64309011 0.50374370 0.37458558 1.0
Tm Tm15 1 0.00713760 0.85815438 0.12566581 1.0
Tm Tm16 1 0.31563660 0.32231111 0.49938490 1.0
Tm Tm17 1 0.18259683 0.82568148 0.75008817 1.0
Tm Tm18 1 0.81993127 0.17911338 0.25075442 1.0
Tm Tm19 1 0.68110463 0.68059182 0.00018763 1.0
Si Si20 1 0.71034354 0.05965960 0.06193315 1.0
Si Si21 1 0.94087522 0.28962170 0.43757914 1.0
Si Si22 1 0.43835276 0.20870712 0.31067740 1.0
Si Si23 1 0.56064563 0.79272198 0.81124869 1.0
Si Si24 1 0.20937666 0.44258723 0.69057245 1.0
Si Si25 1 0.79053995 0.55930778 0.18737424 1.0
Si Si26 1 0.06122147 0.71014660 0.93863543 1.0
Si Si27 1 0.79318871 0.85326397 0.68639274 1.0
Si Si28 1 0.20679532 0.14622828 0.18631266 1.0
Si Si29 1 0.85118337 0.79245109 0.31090010 1.0
Si Si30 1 0.35497093 0.70063145 0.43271340 1.0
Si Si31 1 0.64972735 0.29522198 0.93728072 1.0
Si Si32 1 0.70226467 0.35029070 0.56084938 1.0
Si Si33 1 0.29516027 0.64769698 0.06360984 1.0
Si Si34 1 0.14808183 0.21036317 0.81548896 1.0
Ag Ag35 1 0.28372632 0.93659219 0.56143922 1.0
