Nd8Tm9Lu3Si16
高熵材料 HEAMP-ID: mp-3293454 · Space group: C2 (#5)
Basic Information
Formula
Nd8Tm9Lu3Si16
MP-ID
mp-3293454
Elements
4
Sites
36
Density
7.2588
g/cm³
Volume
834.67
ų
Cell a
7.6938
Å
Cell b
7.6938
Å
Cell c
14.1003
Å
α Angle
90.02
°
β Angle
89.98
°
γ Angle
90.01
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 13.11 | 6.7550 | 6.8 | (1,0,1) |
| 13.11 | 6.7526 | 6.6 | (1,0,-1) |
| 16.29 | 5.4407 | 3.4 | (1,-1,0) |
| 16.29 | 5.4401 | 3.7 | (1,1,0) |
| 17.05 | 5.1990 | 1.7 | (1,0,2) |
| 17.06 | 5.1968 | 1.7 | (1,0,-2) |
| 20.62 | 4.3085 | 5.9 | (1,-1,2) |
| 20.62 | 4.3069 | 11.9 | (1,1,2) |
| 20.63 | 4.3060 | 5.9 | (1,-1,-2) |
| 23.12 | 3.8469 | 8.0 | (2,0,0) |
| 23.98 | 3.7117 | 16.4 | (2,0,1) |
| 23.98 | 3.7109 | 16.8 | (2,0,-1) |
| 25.03 | 3.5577 | 13.5 | (1,-1,3) |
| 25.04 | 3.5565 | 26.2 | (1,1,3) |
| 25.04 | 3.5557 | 12.9 | (1,-1,-3) |
| 25.89 | 3.4409 | 7.7 | (2,-1,0) |
| 25.90 | 3.4407 | 7.6 | (2,1,0) |
| 26.39 | 3.3775 | 37.9 | (2,0,2) |
| 26.40 | 3.3763 | 38.0 | (2,0,-2) |
| 26.66 | 3.3433 | 12.1 | (2,-1,1) |
| 26.67 | 3.3427 | 12.1 | (2,1,1) |
| 26.67 | 3.3424 | 12.5 | (2,1,-1) |
| 26.67 | 3.3424 | 12.2 | (2,-1,-1) |
| 27.83 | 3.2052 | 16.9 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.85339
eV/atom
Energy/atom
-23.24377
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.2438
eV/atom
Volume/atom
23.19
ų
c/a Ratio
1.8327
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2634
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000320
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
1.2185
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.485%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3460
smaller = more stable mixing
VEC
5.861
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.079
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293454
Reference Citation
The crystal structure and related material properties of Nd8Tm9Lu3Si16 were obtained from the Materials Project database (MP-ID: mp-3293454, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Nd8Tm9Lu3Si16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69384167
_cell_length_b 7.69384167
_cell_length_c 14.10025314
_cell_angle_alpha 90.02389084
_cell_angle_beta 89.97610916
_cell_angle_gamma 90.00593335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8Tm9Lu3Si16
_chemical_formula_sum 'Nd8 Tm9 Lu3 Si16'
_cell_volume 834.66715027
_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 0.64408193 0.99361329 0.45991802 1.0
Nd Nd1 1 0.35594818 0.00645776 0.95974022 1.0
Nd Nd2 1 0.99361329 0.64408193 0.54008198 1.0
Nd Nd3 1 0.49373130 0.85603471 0.21011427 1.0
Nd Nd4 1 0.50607360 0.14427469 0.70963163 1.0
Nd Nd5 1 0.85603471 0.49373130 0.78988573 1.0
Nd Nd6 1 0.14427469 0.50607360 0.29036837 1.0
Nd Nd7 1 0.00645776 0.35594818 0.04025978 1.0
Tm Tm8 1 0.49385161 0.35917076 0.12448600 1.0
Tm Tm9 1 0.99383431 0.14075312 0.62563863 1.0
Tm Tm10 1 0.85931286 0.00616736 0.87405143 1.0
Tm Tm11 1 0.14075312 0.99383431 0.37436137 1.0
Tm Tm12 1 0.50584101 0.64071364 0.62395347 1.0
Tm Tm13 1 0.35917076 0.49385161 0.87551400 1.0
Tm Tm14 1 0.64071364 0.50584101 0.37604653 1.0
Tm Tm15 1 0.00616736 0.85931286 0.12594857 1.0
Tm Tm16 1 0.68082493 0.68082493 0.00000000 1.0
Lu Lu17 1 0.31883285 0.31883285 0.50000000 1.0
Lu Lu18 1 0.18098869 0.81910332 0.74979751 1.0
Lu Lu19 1 0.81910332 0.18098869 0.25020249 1.0
Si Si20 1 0.29025428 0.93951775 0.56190037 1.0
Si Si21 1 0.70984822 0.06108921 0.06202028 1.0
Si Si22 1 0.93951775 0.29025428 0.43809963 1.0
Si Si23 1 0.43955409 0.20950289 0.31208307 1.0
Si Si24 1 0.56024383 0.79068485 0.81116742 1.0
Si Si25 1 0.20950289 0.43955409 0.68791693 1.0
Si Si26 1 0.79068485 0.56024383 0.18883258 1.0
Si Si27 1 0.06108921 0.70984822 0.93797972 1.0
Si Si28 1 0.79368109 0.85169399 0.68677919 1.0
Si Si29 1 0.20582634 0.14856741 0.18714422 1.0
Si Si30 1 0.85169399 0.79368109 0.31322081 1.0
Si Si31 1 0.35153324 0.70587786 0.43690983 1.0
Si Si32 1 0.64856755 0.29394449 0.93691865 1.0
Si Si33 1 0.70587786 0.35153324 0.56309017 1.0
Si Si34 1 0.29394449 0.64856755 0.06308135 1.0
Si Si35 1 0.14856741 0.20582634 0.81285578 1.0
