Basic Information
Formula
Nd(SiAg)2
MP-ID
mp-31204
Elements
3
Sites
5
Density
7.2334
g/cm³
Volume
95.53
ų
Cell a
4.2286
Å
Cell b
4.2286
Å
Cell c
6.1225
Å
α Angle
110.20
°
β Angle
110.20
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 16.59 | 5.3427 | 6.5 | (0,0,1) |
| 22.61 | 3.9319 | 18.9 | (1,0,0) |
| 22.61 | 3.9319 | 6.3 | (1,0,-1) |
| 32.88 | 2.7242 | 30.0 | (1,0,1) |
| 33.55 | 2.6714 | 24.6 | (0,0,2) |
| 34.37 | 2.6093 | 33.3 | (1,1,0) |
| 34.37 | 2.6093 | 100.0 | (1,-1,1) |
| 42.77 | 2.1143 | 22.4 | (0,2,-1) |
| 42.77 | 2.1143 | 22.4 | (2,0,-1) |
| 45.53 | 1.9921 | 1.7 | (1,1,1) |
| 45.53 | 1.9921 | 5.2 | (1,-1,2) |
| 47.68 | 1.9073 | 7.1 | (1,0,2) |
| 47.68 | 1.9073 | 7.1 | (1,0,-3) |
| 48.91 | 1.8622 | 2.6 | (1,2,-1) |
| 48.91 | 1.8622 | 4.3 | (2,1,-2) |
| 54.97 | 1.6703 | 3.4 | (2,1,0) |
| 54.97 | 1.6703 | 8.6 | (2,-1,1) |
| 54.97 | 1.6703 | 1.7 | (2,1,-3) |
| 55.42 | 1.6579 | 11.3 | (2,0,1) |
| 55.42 | 1.6579 | 11.3 | (2,0,-3) |
| 60.51 | 1.5301 | 9.6 | (1,1,2) |
| 60.51 | 1.5301 | 9.6 | (1,-1,-3) |
| 62.08 | 1.4951 | 14.3 | (2,2,-2) |
| 64.95 | 1.4358 | 2.2 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.46865
eV/atom
Energy/atom
-18.40410
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.4041
eV/atom
Volume/atom
19.11
ų
c/a Ratio
1.4479
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.4216
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.624%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3103
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.709
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31204
Reference Citation
The crystal structure and related material properties of Nd(SiAg)2 were obtained from the Materials Project database (MP-ID: mp-31204, 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_Nd(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22862617
_cell_length_b 4.22862687
_cell_length_c 6.12250038
_cell_angle_alpha 110.20223742
_cell_angle_beta 110.20222878
_cell_angle_gamma 89.99999933
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SiAg)2
_chemical_formula_sum 'Nd1 Si2 Ag2'
_cell_volume 95.53421752
_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 -0.00000000 0.00000000 -0.00000000 1.0
Si Si1 1 0.60836461 0.60836461 0.21672922 1.0
Si Si2 1 0.39163539 0.39163539 0.78326978 1.0
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.50000000 1.0
