YbNi3SnGe
高熵材料 HEAMP-ID: mp-3294200 · Space group: P-62m (#189)
Basic Information
Formula
YbNi3SnGe
MP-ID
mp-3294200
Elements
4
Sites
18
Density
9.4471
g/cm³
Volume
285.00
ų
Cell a
3.9546
Å
Cell b
9.1223
Å
Cell c
9.1223
Å
α Angle
60.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.20 | 7.9002 | 1.2 | (0,0,0,1) |
| 19.46 | 4.5612 | 2.2 | (0,1,-1,-1) |
| 19.46 | 4.5612 | 4.4 | (0,1,-1,2) |
| 22.48 | 3.9546 | 4.0 | (1,0,-1,0) |
| 25.18 | 3.5363 | 6.3 | (1,0,-1,1) |
| 25.18 | 3.5363 | 3.2 | (1,1,-2,1) |
| 29.90 | 2.9879 | 10.4 | (1,-1,0,1) |
| 29.90 | 2.9879 | 20.8 | (1,1,-2,2) |
| 29.92 | 2.9860 | 4.7 | (0,1,-1,-2) |
| 29.92 | 2.9860 | 4.7 | (0,1,-1,3) |
| 29.92 | 2.9860 | 4.7 | (0,2,-2,3) |
| 32.03 | 2.7947 | 100.0 | (1,0,-1,2) |
| 32.03 | 2.7947 | 50.0 | (1,2,-3,2) |
| 34.05 | 2.6334 | 29.3 | (0,0,0,3) |
| 34.05 | 2.6334 | 14.7 | (0,3,-3,3) |
| 37.75 | 2.3830 | 41.1 | (1,-1,0,2) |
| 37.75 | 2.3830 | 41.2 | (1,1,-2,3) |
| 37.75 | 2.3830 | 41.2 | (1,2,-3,3) |
| 39.51 | 2.2806 | 32.0 | (0,2,-2,-2) |
| 39.51 | 2.2806 | 63.9 | (0,2,-2,4) |
| 41.18 | 2.1919 | 35.4 | (1,0,-1,3) |
| 41.18 | 2.1919 | 17.7 | (1,3,-4,3) |
| 41.20 | 2.1911 | 5.0 | (0,1,-1,-3) |
| 41.20 | 2.1911 | 5.0 | (0,1,-1,4) |
Energy Properties
Formation Energy/atom
-0.53126
eV/atom
Energy/atom
-19.04671
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0467
eV/atom
Volume/atom
15.83
ų
c/a Ratio
2.3068
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
1.9756
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.245%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3152
smaller = more stable mixing
VEC
8.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.969
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294200
Reference Citation
The crystal structure and related material properties of YbNi3SnGe were obtained from the Materials Project database (MP-ID: mp-3294200, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YbNi3SnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95459045
_cell_length_b 9.12231440
_cell_length_c 9.12231487
_cell_angle_alpha 60.00028238
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNi3SnGe
_chemical_formula_sum 'Yb3 Ni9 Sn3 Ge3'
_cell_volume 284.99909144
_cell_formula_units_Z 3
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
Yb Yb0 1 0.50000000 0.33331040 0.33335212 1.0
Yb Yb1 1 0.50000000 0.66664788 0.66668960 1.0
Yb Yb2 1 0.00000000 0.00002480 0.99997520 1.0
Ni Ni3 1 0.00000000 0.21173114 0.15540275 1.0
Ni Ni4 1 0.00000000 0.15534870 0.63283346 1.0
Ni Ni5 1 0.00000000 0.63291293 0.21174231 1.0
Ni Ni6 1 0.00000000 0.84459725 0.78826886 1.0
Ni Ni7 1 0.00000000 0.36716654 0.84465130 1.0
Ni Ni8 1 0.00000000 0.78825769 0.36708707 1.0
Ni Ni9 1 0.50000000 0.27214653 0.72785347 1.0
Ni Ni10 1 0.50000000 0.72784430 0.00001815 1.0
Ni Ni11 1 0.50000000 0.99998185 0.27215570 1.0
Sn Sn12 1 0.00000000 0.46279252 0.53720748 1.0
Sn Sn13 1 0.00000000 0.53722024 0.00005167 1.0
Sn Sn14 1 0.00000000 0.99994833 0.46277976 1.0
Ge Ge15 1 0.50000000 0.75094206 0.24905794 1.0
Ge Ge16 1 0.50000000 0.24906669 0.00004286 1.0
Ge Ge17 1 0.50000000 0.99995714 0.75093331 1.0
