La9Pr3(Si7Br3)2
高熵材料 HEAMP-ID: mp-3293347 · Space group: Pm (#6)
Basic Information
Formula
La9Pr3(Si7Br3)2
MP-ID
mp-3293347
Elements
4
Sites
32
Density
5.0863
g/cm³
Volume
831.03
ų
Cell a
4.1431
Å
Cell b
11.8818
Å
Cell c
16.8814
Å
α Angle
89.87
°
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 |
|---|---|---|---|
| 9.09 | 9.7267 | 4.0 | (0,1,1) |
| 9.11 | 9.7061 | 3.1 | (0,1,-1) |
| 14.91 | 5.9409 | 3.4 | (0,2,0) |
| 17.42 | 5.0900 | 2.1 | (0,1,3) |
| 17.45 | 5.0812 | 2.2 | (0,1,-3) |
| 18.24 | 4.8633 | 1.1 | (0,2,2) |
| 18.28 | 4.8531 | 1.0 | (0,2,-2) |
| 21.05 | 4.2203 | 10.8 | (0,0,4) |
| 22.09 | 4.0237 | 10.1 | (1,0,1) |
| 22.34 | 3.9797 | 26.3 | (0,1,4) |
| 22.37 | 3.9741 | 25.2 | (0,1,-4) |
| 22.45 | 3.9606 | 22.7 | (0,3,0) |
| 22.73 | 3.9121 | 74.8 | (1,1,0) |
| 23.05 | 3.8578 | 1.5 | (0,3,1) |
| 23.08 | 3.8540 | 1.5 | (0,3,-1) |
| 23.34 | 3.8117 | 8.1 | (1,1,1) |
| 23.34 | 3.8105 | 7.5 | (1,1,-1) |
| 25.08 | 3.5504 | 6.0 | (1,1,2) |
| 25.10 | 3.5484 | 6.0 | (1,1,-2) |
| 25.87 | 3.4442 | 17.6 | (0,2,4) |
| 25.92 | 3.4369 | 17.6 | (0,2,-4) |
| 26.22 | 3.3983 | 9.7 | (1,2,0) |
| 26.75 | 3.3323 | 6.9 | (1,2,1) |
| 26.77 | 3.3307 | 7.5 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-1.20841
eV/atom
Energy/atom
-18.65532
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6553
eV/atom
Volume/atom
25.97
ų
c/a Ratio
4.0746
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.438
Element Family
Metalloid-Nonmetal
Solute Fraction
0.563
Interstitial Fraction
0.438
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2542
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4277
J/mol·K
Ω Parameter
0.7495
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.490%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6607
smaller = more stable mixing
VEC
3.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.207
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9047
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293347
Reference Citation
The crystal structure and related material properties of La9Pr3(Si7Br3)2 were obtained from the Materials Project database (MP-ID: mp-3293347, 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_La9Pr3(Si7Br3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14310908
_cell_length_b 11.88182600
_cell_length_c 16.88139806
_cell_angle_alpha 89.87150805
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La9Pr3(Si7Br3)2
_chemical_formula_sum 'La9 Pr3 Si14 Br6'
_cell_volume 831.03033028
_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 0.34184444 0.50221354 1.0
La La1 1 0.00000000 0.65736524 0.99978812 1.0
La La2 1 0.00000000 0.64359003 0.74452248 1.0
La La3 1 0.50000000 0.35626913 0.24420834 1.0
La La4 1 0.00000000 0.64198810 0.25625863 1.0
La La5 1 0.50000000 0.06781942 0.87918724 1.0
La La6 1 0.00000000 0.93462526 0.61927523 1.0
La La7 1 0.50000000 0.06613432 0.11818512 1.0
La La8 1 0.00000000 0.93222280 0.38053540 1.0
Pr Pr9 1 0.50000000 0.36026960 0.75751276 1.0
Pr Pr10 1 0.50000000 0.35833614 0.99939169 1.0
Pr Pr11 1 0.00000000 0.64088664 0.50103738 1.0
Si Si12 1 0.00000000 0.15493827 0.99876291 1.0
Si Si13 1 0.50000000 0.84537293 0.50023622 1.0
Si Si14 1 0.50000000 0.56373773 0.87723048 1.0
Si Si15 1 0.00000000 0.43566466 0.62437357 1.0
Si Si16 1 0.50000000 0.56219925 0.12238126 1.0
Si Si17 1 0.00000000 0.43619900 0.37857388 1.0
Si Si18 1 0.00000000 0.25705209 0.87494516 1.0
Si Si19 1 0.50000000 0.74421550 0.62406585 1.0
Si Si20 1 0.00000000 0.25551828 0.12315308 1.0
Si Si21 1 0.50000000 0.74284289 0.37687700 1.0
Si Si22 1 0.00000000 0.45860659 0.87654281 1.0
Si Si23 1 0.50000000 0.54173393 0.62486022 1.0
Si Si24 1 0.50000000 0.54119621 0.37666982 1.0
Si Si25 1 0.00000000 0.45707916 0.12393343 1.0
Br Br26 1 0.50000000 0.11154391 0.69095396 1.0
Br Br27 1 0.00000000 0.89344551 0.80774235 1.0
Br Br28 1 0.00000000 0.13712164 0.49886147 1.0
Br Br29 1 0.50000000 0.86237787 0.99903930 1.0
Br Br30 1 0.50000000 0.10625687 0.30732929 1.0
Br Br31 1 0.00000000 0.89154761 0.19134702 1.0
