LaPr7(InSi2)4
High-Entropy Materials HEAMP-ID: mp-3296356 · Space group: Pm (#6)
Basic Information
Formula
LaPr7(InSi2)4
MP-ID
mp-3296356
Elements
4
Sites
20
Density
6.0758
g/cm³
Volume
494.46
ų
Cell a
4.3907
Å
Cell b
7.6165
Å
Cell c
14.7856
Å
α Angle
89.84
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 13.06 | 6.7789 | 1.4 | (0,1,1) |
| 13.09 | 6.7630 | 2.0 | (0,1,-1) |
| 20.22 | 4.3907 | 16.1 | (1,0,0) |
| 24.08 | 3.6964 | 3.6 | (0,0,4) |
| 24.12 | 3.6905 | 3.5 | (0,2,1) |
| 24.15 | 3.6853 | 3.8 | (0,2,-1) |
| 24.15 | 3.6852 | 9.5 | (1,1,1) |
| 24.17 | 3.6827 | 9.8 | (1,1,-1) |
| 26.29 | 3.3894 | 12.7 | (0,2,2) |
| 26.33 | 3.3844 | 5.5 | (1,1,2) |
| 26.36 | 3.3815 | 12.2 | (0,2,-2) |
| 26.36 | 3.3805 | 5.6 | (1,1,-2) |
| 26.78 | 3.3292 | 13.6 | (0,1,4) |
| 26.84 | 3.3217 | 13.3 | (0,1,-4) |
| 29.60 | 3.0177 | 13.8 | (0,2,3) |
| 29.65 | 3.0134 | 18.6 | (1,1,3) |
| 29.69 | 3.0093 | 14.2 | (0,2,-3) |
| 29.69 | 3.0092 | 17.6 | (1,1,-3) |
| 31.09 | 2.8769 | 40.4 | (1,2,0) |
| 31.64 | 2.8278 | 100.0 | (1,0,4) |
| 31.67 | 2.8251 | 42.4 | (1,2,1) |
| 31.70 | 2.8228 | 41.0 | (1,2,-1) |
| 32.45 | 2.7593 | 12.3 | (0,1,5) |
| 32.51 | 2.7540 | 12.5 | (0,1,-5) |
Energy Properties
Formation Energy/atom
-0.73908
eV/atom
Energy/atom
-20.54292
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5429
eV/atom
Volume/atom
24.72
ų
c/a Ratio
3.3675
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2056
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0236
J/mol·K
Ω Parameter
2.3747
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.455%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3622
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.247
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8697
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296356
Reference Citation
The crystal structure and related material properties of LaPr7(InSi2)4 were obtained from the Materials Project database (MP-ID: mp-3296356, 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_LaPr7(InSi2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39073672
_cell_length_b 7.61653674
_cell_length_c 14.78563465
_cell_angle_alpha 89.83562880
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr7(InSi2)4
_chemical_formula_sum 'La1 Pr7 In4 Si8'
_cell_volume 494.46222801
_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 0.50000000 0.89018525 0.78175143 1.0
Pr Pr1 1 0.50000000 0.75382591 0.03533887 1.0
Pr Pr2 1 0.50000000 0.24942146 0.96690947 1.0
Pr Pr3 1 0.50000000 0.25178302 0.46465715 1.0
Pr Pr4 1 0.50000000 0.74616762 0.53318513 1.0
Pr Pr5 1 0.50000000 0.60837390 0.28176949 1.0
Pr Pr6 1 0.50000000 0.39032579 0.71710504 1.0
Pr Pr7 1 0.50000000 0.10869532 0.21880940 1.0
In In8 1 0.00000000 0.93306104 0.37674150 1.0
In In9 1 0.00000000 0.06856036 0.62163501 1.0
In In10 1 0.00000000 0.43417151 0.12390009 1.0
In In11 1 0.00000000 0.56130505 0.87712864 1.0
Si Si12 1 0.00000000 0.54996589 0.42331449 1.0
Si Si13 1 0.00000000 0.44685532 0.57481031 1.0
Si Si14 1 0.00000000 0.05241639 0.07744146 1.0
Si Si15 1 0.00000000 0.95304312 0.92556651 1.0
Si Si16 1 0.00000000 0.82062631 0.18519783 1.0
Si Si17 1 0.00000000 0.18402986 0.81681196 1.0
Si Si18 1 0.00000000 0.32010525 0.31496666 1.0
Si Si19 1 0.00000000 0.67707762 0.68296053 1.0
