Pr2BeSi4Rh
高熵材料 HEAMP-ID: mp-3251777 · Space group: Amm2 (#38)
Basic Information
Formula
Pr2BeSi4Rh
MP-ID
mp-3251777
Elements
4
Sites
8
Density
5.7663
g/cm³
Volume
145.74
ų
Cell a
8.6862
Å
Cell b
8.6862
Å
Cell c
4.0829
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
151.77
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.50 | 8.4239 | 19.1 | (1,-1,0) |
| 21.09 | 4.2119 | 26.3 | (2,-2,0) |
| 21.63 | 4.1093 | 17.9 | (1,0,0) |
| 21.63 | 4.1093 | 17.9 | (0,1,0) |
| 21.77 | 4.0829 | 7.5 | (0,0,1) |
| 24.22 | 3.6741 | 38.6 | (1,-1,1) |
| 26.35 | 3.3825 | 4.4 | (2,-1,0) |
| 30.49 | 2.9316 | 24.3 | (2,-2,1) |
| 30.87 | 2.8963 | 35.5 | (1,0,1) |
| 30.87 | 2.8963 | 35.5 | (0,1,1) |
| 31.87 | 2.8080 | 8.2 | (3,-3,0) |
| 33.99 | 2.6373 | 77.2 | (3,-2,0) |
| 34.43 | 2.6047 | 100.0 | (2,-1,1) |
| 38.93 | 2.3136 | 41.1 | (3,-3,1) |
| 40.73 | 2.2153 | 11.3 | (3,-2,1) |
| 42.68 | 2.1187 | 33.1 | (1,1,0) |
| 42.95 | 2.1060 | 1.0 | (4,-4,0) |
| 43.23 | 2.0928 | 2.3 | (4,-3,0) |
| 44.37 | 2.0414 | 29.5 | (0,0,2) |
| 45.73 | 1.9840 | 1.0 | (1,-1,2) |
| 48.07 | 1.8927 | 6.4 | (3,-1,0) |
| 48.40 | 1.8805 | 1.8 | (1,1,1) |
| 48.65 | 1.8717 | 16.0 | (4,-4,1) |
| 48.91 | 1.8624 | 4.3 | (4,-3,1) |
Energy Properties
Formation Energy/atom
-0.76960
eV/atom
Energy/atom
-16.06675
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0668
eV/atom
Volume/atom
18.22
ų
c/a Ratio
0.4700
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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 · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
1.8261
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.554%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3810
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.947
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251777
Reference Citation
The crystal structure and related material properties of Pr2BeSi4Rh were obtained from the Materials Project database (MP-ID: mp-3251777, 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_Pr2BeSi4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68621976
_cell_length_b 8.68621955
_cell_length_c 4.08286340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.76527060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2BeSi4Rh
_chemical_formula_sum 'Pr2 Be1 Si4 Rh1'
_cell_volume 145.73555752
_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
Pr Pr0 1 0.89996915 0.10003085 0.75000000 1.0
Pr Pr1 1 0.11225314 0.88774686 0.25000000 1.0
Be Be2 1 0.67323201 0.32676799 0.75000000 1.0
Si Si3 1 0.53835693 0.46164307 0.75000000 1.0
Si Si4 1 0.46028766 0.53971234 0.25000000 1.0
Si Si5 1 0.24874782 0.75125218 0.75000000 1.0
Si Si6 1 0.74949525 0.25050475 0.25000000 1.0
Rh Rh7 1 0.31765702 0.68234298 0.25000000 1.0
