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RbBa(PrB12)2

High-Entropy Materials HEA

MP-ID: mp-3296864 · Space group: Amm2 (#38)

Basic Information

Formula
RbBa(PrB12)2
MP-ID
mp-3296864
Elements
4
Sites
28
Density
4.2760
g/cm³
Volume
296.72
ų
Cell a
7.2824
Å
Cell b
7.2824
Å
Cell c
5.9348
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
109.49
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.90 6.8653 3.5 (1,0,0)
19.77 4.4898 3.5 (1,0,1)
21.13 4.2037 28.7 (1,1,0)
21.15 4.2007 57.3 (1,-1,1)
24.83 3.5858 1.5 (2,-1,0)
30.05 2.9733 25.0 (2,-2,0)
30.07 2.9714 100.0 (2,0,1)
30.12 2.9674 24.9 (0,0,2)
37.03 2.4275 31.3 (3,-1,0)
37.08 2.4243 31.3 (1,1,2)
43.03 2.1019 10.8 (2,2,0)
43.07 2.1004 21.4 (2,-2,2)
48.41 1.8801 12.0 (3,-3,1)
48.43 1.8797 24.2 (3,1,1)
48.45 1.8789 24.2 (3,-1,2)
48.50 1.8771 12.1 (1,-1,3)
53.38 1.7163 6.3 (4,0,0)
53.38 1.7163 12.6 (4,-2,1)
53.42 1.7152 6.3 (2,2,2)
53.46 1.7140 12.6 (2,0,3)
62.47 1.4867 2.3 (4,-4,0)
62.52 1.4857 9.5 (4,0,2)
62.61 1.4837 2.4 (0,0,4)
66.74 1.4016 6.4 (5,-3,0)
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Energy Properties

Formation Energy/atom
-0.44303
eV/atom
Energy/atom
-10.28414
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.2841
eV/atom
Volume/atom
10.60
ų
c/a Ratio
-

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.857
Element Family
Metalloid-Nonmetal
Solute Fraction
0.143
Interstitial Fraction
0.857

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5586
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.6446
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.554%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3703
smaller = more stable mixing
VEC
2.893
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4030
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296864
Reference Citation

The crystal structure and related material properties of RbBa(PrB12)2 were obtained from the Materials Project database (MP-ID: mp-3296864, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_RbBa(PrB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28239563
_cell_length_b   7.28239550
_cell_length_c   5.93484025
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.48575058
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBa(PrB12)2
_chemical_formula_sum   'Rb1 Ba1 Pr2 B24'
_cell_volume   296.71694446
_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
  Rb  Rb0  1  0.75136818  0.24863182  0.50000000  1.0
  Ba  Ba1  1  0.99732213  0.00267787  0.00000000  1.0
  Pr  Pr2  1  0.50302930  0.49697070  0.00000000  1.0
  Pr  Pr3  1  0.24972716  0.75027284  0.50000000  1.0
  B  B4  1  0.17890131  0.32792818  0.64814472  1.0
  B  B5  1  0.92678829  0.57479228  0.14933486  1.0
  B  B6  1  0.67207182  0.82109869  0.64814472  1.0
  B  B7  1  0.42520772  0.07321171  0.14933486  1.0
  B  B8  1  0.17890131  0.32792818  0.35185528  1.0
  B  B9  1  0.92678829  0.57479228  0.85066514  1.0
  B  B10  1  0.67207182  0.82109869  0.35185528  1.0
  B  B11  1  0.42520772  0.07321171  0.85066514  1.0
  B  B12  1  0.40160071  0.39817762  0.50000000  1.0
  B  B13  1  0.14881732  0.65089595  0.00000000  1.0
  B  B14  1  0.89623682  0.89837115  0.50000000  1.0
  B  B15  1  0.64741176  0.14715738  0.00000000  1.0
  B  B16  1  0.32544727  0.17657853  0.64827451  1.0
  B  B17  1  0.07724773  0.42953923  0.14917095  1.0
  B  B18  1  0.82342147  0.67455273  0.64827451  1.0
  B  B19  1  0.57046077  0.92275227  0.14917095  1.0
  B  B20  1  0.10162885  0.10376318  0.50000000  1.0
  B  B21  1  0.85284262  0.35258824  0.00000000  1.0
  B  B22  1  0.60182238  0.59839929  0.50000000  1.0
  B  B23  1  0.34910405  0.85118268  0.00000000  1.0
  B  B24  1  0.32544727  0.17657853  0.35172549  1.0
  B  B25  1  0.07724773  0.42953923  0.85082905  1.0
  B  B26  1  0.82342147  0.67455273  0.35172549  1.0
  B  B27  1  0.57046077  0.92275227  0.85082905  1.0
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