Basic Information
Formula
La2Yb3Si4
MP-ID
mp-3295166
Elements
3
Sites
36
Density
6.5451
g/cm³
Volume
922.75
ų
Cell a
7.9405
Å
Cell b
7.9405
Å
Cell c
14.6349
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 12.68 | 6.9794 | 9.3 | (1,0,1) |
| 15.78 | 5.6148 | 3.4 | (1,1,0) |
| 16.47 | 5.3810 | 2.6 | (1,0,2) |
| 19.93 | 4.4545 | 10.3 | (1,1,2) |
| 22.39 | 3.9703 | 6.3 | (2,0,0) |
| 23.21 | 3.8318 | 17.7 | (2,0,1) |
| 24.17 | 3.6825 | 19.4 | (1,1,3) |
| 25.08 | 3.5511 | 6.9 | (2,1,0) |
| 25.53 | 3.4897 | 30.8 | (2,0,2) |
| 25.82 | 3.4510 | 22.0 | (2,1,1) |
| 26.83 | 3.3230 | 18.7 | (1,0,4) |
| 27.93 | 3.1948 | 2.5 | (2,1,2) |
| 29.00 | 3.0793 | 31.4 | (2,0,3) |
| 29.13 | 3.0654 | 37.7 | (1,1,4) |
| 31.15 | 2.8710 | 56.7 | (2,1,3) |
| 32.47 | 2.7571 | 100.0 | (2,2,1) |
| 32.61 | 2.7463 | 9.1 | (1,0,5) |
| 33.30 | 2.6905 | 16.0 | (2,0,4) |
| 34.21 | 2.6211 | 1.0 | (2,2,2) |
| 34.43 | 2.6046 | 5.7 | (3,0,1) |
| 34.56 | 2.5955 | 46.9 | (1,1,5) |
| 35.22 | 2.5482 | 9.9 | (2,1,4) |
| 35.76 | 2.5110 | 1.5 | (3,1,0) |
| 36.09 | 2.4890 | 42.8 | (3,0,2) |
Energy Properties
Formation Energy/atom
-0.80174
eV/atom
Energy/atom
-23.48760
eV/atom
Energy above Hull
0.0157
eV/atom
Uncorrected Energy
-23.4876
eV/atom
Volume/atom
25.63
ų
c/a Ratio
1.8431
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.4038
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.004770
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
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.8816
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.865%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3975
smaller = more stable mixing
VEC
7.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.811
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295166
Reference Citation
The crystal structure and related material properties of La2Yb3Si4 were obtained from the Materials Project database (MP-ID: mp-3295166, 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_La2Yb3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94049783
_cell_length_b 7.94049783
_cell_length_c 14.63489633
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Yb3Si4
_chemical_formula_sum 'La8 Yb12 Si16'
_cell_volume 922.75225036
_cell_formula_units_Z 4
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 0.99119407 0.62695353 0.04484198 1.0
La La1 1 0.00880593 0.37304647 0.54484198 1.0
La La2 1 0.62695353 0.99119407 0.95515802 1.0
La La3 1 0.12695353 0.50880593 0.79484198 1.0
La La4 1 0.87304647 0.49119407 0.29484198 1.0
La La5 1 0.50880593 0.12695353 0.20515802 1.0
La La6 1 0.49119407 0.87304647 0.70515802 1.0
La La7 1 0.37304647 0.00880593 0.45515802 1.0
Yb Yb8 1 0.36888650 0.49432841 0.37623904 1.0
Yb Yb9 1 0.86888650 0.00567159 0.37376096 1.0
Yb Yb10 1 0.99432841 0.13111350 0.12623904 1.0
Yb Yb11 1 0.00567159 0.86888650 0.62623904 1.0
Yb Yb12 1 0.63111350 0.50567159 0.87623904 1.0
Yb Yb13 1 0.49432841 0.36888650 0.62376096 1.0
Yb Yb14 1 0.50567159 0.63111350 0.12376096 1.0
Yb Yb15 1 0.13111350 0.99432841 0.87376096 1.0
Yb Yb16 1 0.68685470 0.68685470 0.50000000 1.0
Yb Yb17 1 0.81314530 0.18685470 0.75000000 1.0
Yb Yb18 1 0.18685470 0.81314530 0.25000000 1.0
Yb Yb19 1 0.31314530 0.31314530 0.00000000 1.0
Si Si20 1 0.07937450 0.71135300 0.44299506 1.0
Si Si21 1 0.92062550 0.28864700 0.94299506 1.0
Si Si22 1 0.71135300 0.07937450 0.55700494 1.0
Si Si23 1 0.21135400 0.42062550 0.19299506 1.0
Si Si24 1 0.78864700 0.57937450 0.69299506 1.0
Si Si25 1 0.42062550 0.21135400 0.80700494 1.0
Si Si26 1 0.57937450 0.78864700 0.30700494 1.0
Si Si27 1 0.28864700 0.92062550 0.05700494 1.0
Si Si28 1 0.83846167 0.79260308 0.80892731 1.0
Si Si29 1 0.16153833 0.20739692 0.30892731 1.0
Si Si30 1 0.79260308 0.83846167 0.19107269 1.0
Si Si31 1 0.29260308 0.66153833 0.55892731 1.0
Si Si32 1 0.70739692 0.33846167 0.05892731 1.0
Si Si33 1 0.66153833 0.29260308 0.44107269 1.0
Si Si34 1 0.33846167 0.70739692 0.94107269 1.0
Si Si35 1 0.20739692 0.16153833 0.69107269 1.0
