LaPr3YSi4
高熵材料 HEAMP-ID: mp-3295299 · Space group: P1 (#1)
Basic Information
Formula
LaPr3YSi4
MP-ID
mp-3295299
Elements
4
Sites
36
Density
5.3002
g/cm³
Volume
956.03
ų
Cell a
7.8796
Å
Cell b
7.8812
Å
Cell c
15.3949
Å
α Angle
90.01
°
β Angle
90.00
°
γ Angle
90.10
°
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 |
|---|---|---|---|
| 19.65 | 4.5167 | 1.3 | (1,-1,2) |
| 19.66 | 4.5161 | 1.6 | (1,-1,-2) |
| 19.68 | 4.5114 | 1.5 | (1,1,-2) |
| 19.68 | 4.5106 | 1.8 | (1,1,2) |
| 22.56 | 3.9406 | 32.1 | (0,2,0) |
| 22.57 | 3.9398 | 31.7 | (2,0,0) |
| 23.11 | 3.8487 | 11.7 | (0,0,4) |
| 23.30 | 3.8177 | 35.2 | (0,2,-1) |
| 23.30 | 3.8173 | 33.4 | (0,2,1) |
| 23.31 | 3.8168 | 34.6 | (2,0,-1) |
| 23.31 | 3.8167 | 34.6 | (2,0,1) |
| 23.56 | 3.7766 | 7.5 | (1,-1,3) |
| 23.56 | 3.7761 | 7.1 | (1,-1,-3) |
| 23.58 | 3.7736 | 7.6 | (1,1,-3) |
| 23.58 | 3.7728 | 7.1 | (1,1,3) |
| 25.25 | 3.5270 | 6.1 | (1,-2,0) |
| 25.25 | 3.5266 | 6.9 | (2,-1,0) |
| 25.29 | 3.5219 | 7.4 | (1,2,0) |
| 25.29 | 3.5214 | 6.4 | (2,1,0) |
| 25.39 | 3.5080 | 33.2 | (0,2,-2) |
| 25.39 | 3.5073 | 30.9 | (0,2,2) |
| 25.40 | 3.5072 | 33.6 | (2,0,-2) |
| 25.40 | 3.5070 | 33.5 | (2,0,2) |
| 25.76 | 3.4587 | 37.4 | (0,1,-4) |
Energy Properties
Formation Energy/atom
-0.78614
eV/atom
Energy/atom
-20.04895
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0490
eV/atom
Volume/atom
26.56
ų
c/a Ratio
1.9538
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.5444
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.007890
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
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.9616
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.198%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3779
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.596
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295299
Reference Citation
The crystal structure and related material properties of LaPr3YSi4 were obtained from the Materials Project database (MP-ID: mp-3295299, 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_LaPr3YSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87956158
_cell_length_b 7.88121788
_cell_length_c 15.39490090
_cell_angle_alpha 90.01369441
_cell_angle_beta 90.00241220
_cell_angle_gamma 90.10465407
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr3YSi4
_chemical_formula_sum 'La4 Pr12 Y4 Si16'
_cell_volume 956.03006135
_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 0.37640095 0.01698416 0.44760219 1.0
La La1 1 0.48347517 0.87547339 0.69778959 1.0
La La2 1 0.51640704 0.12301750 0.19582547 1.0
La La3 1 0.87716691 0.48246442 0.30272704 1.0
Pr Pr4 1 0.12079307 0.51501298 0.80364094 1.0
Pr Pr5 1 0.62145578 0.98573742 0.94637431 1.0
Pr Pr6 1 0.01438138 0.37987251 0.55539106 1.0
Pr Pr7 1 0.98564038 0.62154749 0.05341544 1.0
Pr Pr8 1 0.12548006 0.97498021 0.87733202 1.0
Pr Pr9 1 0.52436641 0.62683306 0.12632351 1.0
Pr Pr10 1 0.47595335 0.37474840 0.62763078 1.0
Pr Pr11 1 0.62662654 0.52617170 0.87294200 1.0
Pr Pr12 1 0.37341307 0.47392918 0.37293414 1.0
Pr Pr13 1 0.87465184 0.02491247 0.37754343 1.0
Pr Pr14 1 0.97616885 0.12398711 0.12181877 1.0
Pr Pr15 1 0.02412129 0.87444592 0.62308761 1.0
Y Y16 1 0.30934815 0.31188132 0.99877065 1.0
Y Y17 1 0.19038385 0.80995415 0.25071547 1.0
Y Y18 1 0.80948156 0.18957303 0.75107779 1.0
Y Y19 1 0.69061854 0.68850217 0.49931320 1.0
Si Si20 1 0.18827004 0.17468949 0.70907476 1.0
Si Si21 1 0.32541453 0.68868728 0.95779412 1.0
Si Si22 1 0.67563427 0.31200461 0.45980364 1.0
Si Si23 1 0.68973214 0.32708674 0.04067089 1.0
Si Si24 1 0.31082150 0.67313747 0.54088597 1.0
Si Si25 1 0.81236719 0.82511273 0.20898898 1.0
Si Si26 1 0.17460262 0.18743865 0.28964135 1.0
Si Si27 1 0.82636113 0.81180547 0.79143178 1.0
Si Si28 1 0.28664069 0.91994692 0.06272276 1.0
Si Si29 1 0.57917430 0.78561133 0.31307692 1.0
Si Si30 1 0.42059440 0.21484280 0.81349720 1.0
Si Si31 1 0.78739821 0.57889950 0.68693952 1.0
Si Si32 1 0.21302846 0.42087283 0.18554945 1.0
Si Si33 1 0.71388574 0.08026307 0.56419327 1.0
Si Si34 1 0.92108063 0.28663592 0.93644470 1.0
Si Si35 1 0.07866095 0.71293861 0.43702829 1.0
