CaPrB4Rh5
高熵材料 HEAMP-ID: mp-3251090 · Space group: Fmm2 (#42)
Basic Information
Formula
CaPrB4Rh5
MP-ID
mp-3251090
Elements
4
Sites
11
Density
8.0441
g/cm³
Volume
152.50
ų
Cell a
7.4895
Å
Cell b
6.2741
Å
Cell c
5.6379
Å
α Angle
77.71
°
β Angle
54.94
°
γ Angle
47.35
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oF
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 |
|---|---|---|---|
| 15.71 | 5.6423 | 20.8 | (1,1,0) |
| 18.01 | 4.9251 | 29.0 | (1,0,1) |
| 20.12 | 4.4124 | 10.5 | (1,0,0) |
| 20.12 | 4.4124 | 10.5 | (1,1,1) |
| 23.98 | 3.7104 | 9.4 | (2,1,1) |
| 23.98 | 3.7104 | 9.4 | (0,1,-1) |
| 30.20 | 2.9593 | 71.1 | (2,2,1) |
| 30.20 | 2.9593 | 23.7 | (1,1,-1) |
| 31.72 | 2.8212 | 33.0 | (2,2,0) |
| 32.63 | 2.7439 | 2.8 | (0,1,1) |
| 32.76 | 2.7337 | 7.6 | (2,0,1) |
| 36.41 | 2.4676 | 6.3 | (1,2,1) |
| 36.49 | 2.4626 | 100.0 | (2,0,2) |
| 36.71 | 2.4480 | 91.5 | (3,2,1) |
| 37.52 | 2.3970 | 94.1 | (1,-1,0) |
| 37.52 | 2.3970 | 94.1 | (1,1,2) |
| 39.95 | 2.2570 | 2.2 | (3,1,2) |
| 39.95 | 2.2570 | 2.2 | (1,-1,2) |
| 39.98 | 2.2551 | 42.7 | (3,1,1) |
| 39.98 | 2.2551 | 14.2 | (0,1,-2) |
| 40.91 | 2.2062 | 6.1 | (2,0,0) |
| 40.91 | 2.2062 | 2.0 | (0,0,2) |
| 44.36 | 2.0420 | 3.5 | (3,3,1) |
| 44.36 | 2.0420 | 10.6 | (3,2,0) |
Energy Properties
Formation Energy/atom
-0.73633
eV/atom
Energy/atom
-17.69168
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6917
eV/atom
Volume/atom
13.86
ų
c/a Ratio
0.7528
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
Rh · 0.455
Element Family
4d-TM
Solute Fraction
0.545
Interstitial Fraction
0.364
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1622
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6627
J/mol·K
Ω Parameter
1.2663
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.757%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4417
smaller = more stable mixing
VEC
5.636
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.889
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8384
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251090
Reference Citation
The crystal structure and related material properties of CaPrB4Rh5 were obtained from the Materials Project database (MP-ID: mp-3251090, 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_CaPrB4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48949750
_cell_length_b 6.27413898
_cell_length_c 5.63788235
_cell_angle_alpha 77.71077738
_cell_angle_beta 54.93781501
_cell_angle_gamma 47.35139444
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrB4Rh5
_chemical_formula_sum 'Ca1 Pr1 B4 Rh5'
_cell_volume 152.50095064
_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
Ca Ca0 1 0.14670221 0.14670221 0.85329779 1.0
Pr Pr1 1 0.85981813 0.85981813 0.14018187 1.0
B B2 1 0.78924951 0.46913153 0.53086847 1.0
B B3 1 0.20738089 0.53098646 0.46901354 1.0
B B4 1 0.53098646 0.20738089 0.79261911 1.0
B B5 1 0.46913153 0.78924951 0.21075049 1.0
Rh Rh6 1 0.50025548 0.50025548 0.49974452 1.0
Rh Rh7 1 0.50013734 0.50013734 0.99986266 1.0
Rh Rh8 1 0.00013734 0.00013734 0.49986266 1.0
Rh Rh9 1 0.74810056 0.74810056 0.75189944 1.0
Rh Rh10 1 0.24810056 0.24810056 0.25189944 1.0
