Pr20CoBi8Rh3
高熵材料 HEAMP-ID: mp-3295656 · Space group: Pm (#6)
Basic Information
Formula
Pr20CoBi8Rh3
MP-ID
mp-3295656
Elements
4
Sites
32
Density
8.0174
g/cm³
Volume
1,006.10
ų
Cell a
8.4443
Å
Cell b
9.2004
Å
Cell c
12.9501
Å
α Angle
90.00
°
β Angle
89.86
°
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 |
|---|---|---|---|
| 12.50 | 7.0810 | 1.7 | (1,0,1) |
| 12.53 | 7.0657 | 1.8 | (1,0,-1) |
| 17.24 | 5.1442 | 2.9 | (1,0,2) |
| 17.28 | 5.1325 | 4.5 | (1,0,-2) |
| 19.29 | 4.6002 | 6.5 | (0,2,0) |
| 21.04 | 4.2221 | 11.4 | (2,0,0) |
| 22.13 | 4.0170 | 4.0 | (2,0,1) |
| 22.16 | 4.0114 | 3.1 | (2,0,-1) |
| 23.06 | 3.8576 | 2.7 | (1,2,1) |
| 23.07 | 3.8551 | 3.0 | (1,2,-1) |
| 23.12 | 3.8473 | 9.2 | (1,0,3) |
| 23.16 | 3.8399 | 8.1 | (1,0,-3) |
| 23.73 | 3.7501 | 2.0 | (0,2,2) |
| 25.98 | 3.4291 | 5.6 | (1,2,2) |
| 26.01 | 3.4256 | 7.2 | (1,2,-2) |
| 26.98 | 3.3043 | 1.5 | (2,1,2) |
| 27.04 | 3.2981 | 2.5 | (2,1,-2) |
| 27.55 | 3.2375 | 4.3 | (0,0,4) |
| 28.70 | 3.1106 | 2.1 | (2,2,0) |
| 29.52 | 3.0258 | 94.4 | (2,2,1) |
| 29.53 | 3.0253 | 53.5 | (1,0,4) |
| 29.55 | 3.0234 | 100.0 | (2,2,-1) |
| 29.56 | 3.0219 | 12.5 | (2,0,3) |
| 29.57 | 3.0206 | 50.8 | (1,0,-4) |
Energy Properties
Formation Energy/atom
-0.78102
eV/atom
Energy/atom
-36.46040
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.4604
eV/atom
Volume/atom
31.44
ų
c/a Ratio
1.5336
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0065
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
3.7294
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.809%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4631
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.501
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295656
Reference Citation
The crystal structure and related material properties of Pr20CoBi8Rh3 were obtained from the Materials Project database (MP-ID: mp-3295656, 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_Pr20CoBi8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44428732
_cell_length_b 9.20037348
_cell_length_c 12.95008074
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.86471186
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr20CoBi8Rh3
_chemical_formula_sum 'Pr20 Co1 Bi8 Rh3'
_cell_volume 1006.09670117
_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 0.35092684 0.75000000 0.69879864 1.0
Pr Pr1 1 0.64948006 0.25000000 0.29886389 1.0
Pr Pr2 1 0.84992947 0.25000000 0.79850822 1.0
Pr Pr3 1 0.14888032 0.75000000 0.20090557 1.0
Pr Pr4 1 0.87755069 0.75000000 0.80415041 1.0
Pr Pr5 1 0.12266393 0.25000000 0.19618491 1.0
Pr Pr6 1 0.37889237 0.25000000 0.69435317 1.0
Pr Pr7 1 0.62067763 0.75000000 0.30554971 1.0
Pr Pr8 1 0.68186758 0.53902669 0.56314696 1.0
Pr Pr9 1 0.31782924 0.46753418 0.43801165 1.0
Pr Pr10 1 0.18286838 0.46355232 0.93615656 1.0
Pr Pr11 1 0.31782924 0.03246582 0.43801165 1.0
Pr Pr12 1 0.81620643 0.53535910 0.06352644 1.0
Pr Pr13 1 0.68186758 0.96097331 0.56314696 1.0
Pr Pr14 1 0.81620643 0.96464090 0.06352644 1.0
Pr Pr15 1 0.18286838 0.03644768 0.93615656 1.0
Pr Pr16 1 0.04090165 0.75000000 0.49748973 1.0
Pr Pr17 1 0.95774087 0.25000000 0.50277725 1.0
Pr Pr18 1 0.53850754 0.25000000 0.00180683 1.0
Pr Pr19 1 0.45947174 0.75000000 0.99721551 1.0
Co Co20 1 0.44206516 0.75000000 0.49136733 1.0
Bi Bi21 1 0.57568152 0.50726615 0.82529312 1.0
Bi Bi22 1 0.42400868 0.49297955 0.17501349 1.0
Bi Bi23 1 0.07686138 0.49270386 0.67411423 1.0
Bi Bi24 1 0.42400868 0.00702045 0.17501349 1.0
Bi Bi25 1 0.92367105 0.50748670 0.32586801 1.0
Bi Bi26 1 0.57568152 0.99273385 0.82529312 1.0
Bi Bi27 1 0.92367105 0.99251330 0.32586801 1.0
Bi Bi28 1 0.07686138 0.00729614 0.67411423 1.0
Rh Rh29 1 0.06137504 0.75000000 0.98968185 1.0
Rh Rh30 1 0.93730326 0.25000000 0.01003600 1.0
Rh Rh31 1 0.56564392 0.25000000 0.51005304 1.0
