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Pr12Os(PtBr4)3

High-Entropy Materials HEA

MP-ID: mp-3291555 · Space group: R32 (#155)

Basic Information

Formula
Pr12Os(PtBr4)3
MP-ID
mp-3291555
Elements
4
Sites
28
Density
6.2932
g/cm³
Volume
903.79
ų
Cell a
10.6455
Å
Cell b
10.5178
Å
Cell c
10.5178
Å
α Angle
109.22
°
β Angle
109.72
°
γ Angle
109.72
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.22 8.6524 33.2 (1,0,-1)
10.32 8.5746 31.4 (0,1,-1)
23.03 3.8624 5.9 (2,1,-2)
23.15 3.8416 5.5 (1,2,-2)
29.33 3.0452 100.0 (2,2,-2)
31.01 2.8841 1.6 (3,-2,-2)
31.17 2.8696 3.7 (2,2,-1)
31.26 2.8611 2.3 (1,3,-2)
34.23 2.6197 1.0 (4,-1,-2)
34.58 2.5938 1.1 (2,1,-4)
34.67 2.5875 1.5 (1,2,-4)
37.40 2.4048 1.6 (4,0,-3)
37.59 2.3930 3.0 (3,1,-4)
37.59 2.3930 3.5 (3,-3,2)
37.72 2.3847 1.5 (2,3,-3)
37.72 2.3847 3.0 (2,-2,3)
37.80 2.3798 1.1 (1,3,-4)
37.83 2.3782 1.5 (0,4,-3)
41.76 2.1631 12.1 (4,0,-4)
41.76 2.1631 24.2 (4,-4,0)
42.15 2.1437 35.5 (0,4,-4)
43.13 2.0974 2.2 (4,1,-4)
43.49 2.0807 2.4 (1,4,-4)
48.11 1.8914 1.4 (5,0,-1)
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Energy Properties

Formation Energy/atom
-1.64459
eV/atom
Energy/atom
-27.33753
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.3375
eV/atom
Volume/atom
32.28
ų
c/a Ratio
0.9880

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.4709
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.001630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0846
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0172
J/mol·K
Ω Parameter
22.8197
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.039%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8506
smaller = more stable mixing
VEC
4.786
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.383
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7824
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291555
Reference Citation

The crystal structure and related material properties of Pr12Os(PtBr4)3 were obtained from the Materials Project database (MP-ID: mp-3291555, 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_Pr12Os(PtBr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.64554284
_cell_length_b   10.51779171
_cell_length_c   10.51779210
_cell_angle_alpha   109.22386875
_cell_angle_beta   109.71746074
_cell_angle_gamma   109.71745130
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12Os(PtBr4)3
_chemical_formula_sum   'Pr12 Os1 Pt3 Br12'
_cell_volume   903.78735184
_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  0.47105930  0.49131799  0.23255557  1.0
  Pr  Pr1  1  0.75000000  0.23582233  0.26417767  1.0
  Pr  Pr2  1  0.75000000  0.01489749  0.48510251  1.0
  Pr  Pr3  1  0.23510251  0.47020503  0.48510251  1.0
  Pr  Pr4  1  0.26149627  0.74123757  0.23255557  1.0
  Pr  Pr5  1  0.02894070  0.26744443  0.00868201  1.0
  Pr  Pr6  1  0.01417767  0.02835434  0.26417767  1.0
  Pr  Pr7  1  0.47974131  0.74123757  0.00868201  1.0
  Pr  Pr8  1  0.48582233  0.23582233  0.47164566  1.0
  Pr  Pr9  1  0.02025869  0.49131799  0.75876243  1.0
  Pr  Pr10  1  0.26489749  0.01489749  0.02979497  1.0
  Pr  Pr11  1  0.23850373  0.26744443  0.75876243  1.0
  Os  Os12  1  0.25000000  0.50000000  0.00000000  1.0
  Pt  Pt13  1  0.25000000  0.25031178  0.24968822  1.0
  Pt  Pt14  1  0.49968822  0.99937645  0.24968822  1.0
  Pt  Pt15  1  0.00031178  0.25031178  0.50062355  1.0
  Br  Br16  1  0.25000000  0.75633889  0.74366111  1.0
  Br  Br17  1  0.50973610  0.50323761  0.75302477  1.0
  Br  Br18  1  0.99026390  0.74697523  0.99676239  1.0
  Br  Br19  1  0.74328867  0.24978715  0.75302477  1.0
  Br  Br20  1  0.99366111  0.98732221  0.74366111  1.0
  Br  Br21  1  0.25000000  0.99610531  0.50389469  1.0
  Br  Br22  1  0.75389469  0.50778938  0.50389469  1.0
  Br  Br23  1  0.50649848  0.24978715  0.99676239  1.0
  Br  Br24  1  0.75671133  0.74697523  0.25021285  1.0
  Br  Br25  1  0.74610531  0.99610531  0.99221062  1.0
  Br  Br26  1  0.99350152  0.50323761  0.25021285  1.0
  Br  Br27  1  0.50633889  0.75633889  0.51267779  1.0
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