La14Nd6Si15Ge
High-Entropy Materials HEAMP-ID: mp-3293361 · Space group: P1 (#1)
Basic Information
Formula
La14Nd6Si15Ge
MP-ID
mp-3293361
Elements
4
Sites
36
Density
5.5230
g/cm³
Volume
993.39
ų
Cell a
8.0261
Å
Cell b
8.0197
Å
Cell c
15.4332
Å
α Angle
89.98
°
β Angle
89.90
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 5.73 | 15.4332 | 5.3 | (0,0,1) |
| 12.42 | 7.1259 | 4.9 | (1,0,1) |
| 12.44 | 7.1174 | 6.0 | (0,1,1) |
| 12.44 | 7.1156 | 1.2 | (1,0,-1) |
| 12.44 | 7.1151 | 4.7 | (0,1,-1) |
| 15.62 | 5.6724 | 1.0 | (1,1,0) |
| 15.92 | 5.5676 | 1.1 | (1,0,2) |
| 15.94 | 5.5616 | 3.4 | (0,1,2) |
| 15.94 | 5.5595 | 1.5 | (0,1,-2) |
| 15.95 | 5.5577 | 1.4 | (1,0,-2) |
| 19.41 | 4.5738 | 8.5 | (1,1,2) |
| 19.41 | 4.5732 | 7.2 | (1,-1,2) |
| 19.43 | 4.5689 | 5.8 | (1,-1,-2) |
| 19.44 | 4.5671 | 5.4 | (1,1,-2) |
| 22.15 | 4.0131 | 14.9 | (2,0,0) |
| 22.17 | 4.0098 | 10.6 | (0,2,0) |
| 22.89 | 3.8856 | 17.1 | (2,0,1) |
| 22.91 | 3.8822 | 20.7 | (2,0,-1) |
| 22.91 | 3.8813 | 18.2 | (0,2,1) |
| 22.92 | 3.8806 | 23.1 | (0,2,-1) |
| 23.05 | 3.8583 | 1.2 | (0,0,4) |
| 23.33 | 3.8136 | 10.0 | (1,1,3) |
| 23.33 | 3.8129 | 9.5 | (1,-1,3) |
| 23.35 | 3.8092 | 9.3 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.78595
eV/atom
Energy/atom
-21.29743
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2974
eV/atom
Volume/atom
27.59
ų
c/a Ratio
1.9229
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.9605
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.008010
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
1.1302
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3968
J/mol·K
Ω Parameter
0.3467
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.412%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3956
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.400
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8153
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293361
Reference Citation
The crystal structure and related material properties of La14Nd6Si15Ge were obtained from the Materials Project database (MP-ID: mp-3293361, 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_La14Nd6Si15Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02613472
_cell_length_b 8.01967914
_cell_length_c 15.43322093
_cell_angle_alpha 89.97825117
_cell_angle_beta 89.89819200
_cell_angle_gamma 90.01235234
_symmetry_Int_Tables_number 1
_chemical_formula_structural La14Nd6Si15Ge
_chemical_formula_sum 'La14 Nd6 Si15 Ge1'
_cell_volume 993.38885765
_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
La La0 1 0.51896369 0.63131624 0.12438785 1.0
La La1 1 0.13084958 0.98134249 0.87207890 1.0
La La2 1 0.98964823 0.62419974 0.05043743 1.0
La La3 1 0.01178987 0.37320114 0.54949706 1.0
La La4 1 0.62564163 0.98842849 0.94953706 1.0
La La5 1 0.12544855 0.51213464 0.79725616 1.0
La La6 1 0.87510116 0.48701459 0.30030950 1.0
La La7 1 0.51328975 0.12689980 0.20264681 1.0
La La8 1 0.48664694 0.87616661 0.69971581 1.0
La La9 1 0.37438509 0.01291687 0.45113669 1.0
La La10 1 0.68833952 0.69285113 0.50097823 1.0
La La11 1 0.81030453 0.19146971 0.74892089 1.0
La La12 1 0.19536635 0.80853740 0.24906598 1.0
La La13 1 0.30900152 0.30753407 0.00016479 1.0
Nd Nd14 1 0.36769922 0.48248394 0.37826057 1.0
Nd Nd15 1 0.86690132 0.01866697 0.37316573 1.0
Nd Nd16 1 0.98077096 0.13205260 0.12826295 1.0
Nd Nd17 1 0.01624339 0.86614475 0.62684957 1.0
Nd Nd18 1 0.63314838 0.51760086 0.87674131 1.0
Nd Nd19 1 0.48380623 0.36864292 0.62185167 1.0
Si Si20 1 0.92167399 0.28935428 0.94195441 1.0
Si Si21 1 0.71135526 0.07813744 0.55724817 1.0
Si Si22 1 0.21001571 0.41931060 0.19385865 1.0
Si Si23 1 0.78875502 0.57575568 0.69154881 1.0
Si Si24 1 0.42197762 0.21391731 0.80573091 1.0
Si Si25 1 0.57781843 0.79259660 0.30978138 1.0
Si Si26 1 0.28993524 0.92331272 0.05780669 1.0
Si Si27 1 0.82948042 0.79946242 0.79851403 1.0
Si Si28 1 0.16577373 0.19801985 0.30159533 1.0
Si Si29 1 0.80431900 0.83445430 0.20216698 1.0
Si Si30 1 0.30251046 0.66567344 0.55250174 1.0
Si Si31 1 0.70051142 0.33199618 0.04911066 1.0
Si Si32 1 0.66537493 0.30175115 0.44912200 1.0
Si Si33 1 0.33423426 0.69773545 0.94996538 1.0
Si Si34 1 0.19920788 0.16720633 0.69702805 1.0
Ge Ge35 1 0.07370971 0.71171029 0.44080083 1.0
