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PrTm(BIr)8

High-Entropy Materials HEA

MP-ID: mp-3291762 · Space group: P-4 (#81)

Basic Information

Formula
PrTm(BIr)8
MP-ID
mp-3291762
Elements
4
Sites
18
Density
13.8400
g/cm³
Volume
232.05
ų
Cell a
3.9724
Å
Cell b
7.6431
Å
Cell c
7.6431
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.40 5.4045 16.7 (0,1,1)
25.27 3.5247 3.1 (1,1,0)
27.87 3.2008 21.8 (1,1,1)
32.51 2.7540 6.5 (1,2,0)
33.15 2.7022 1.2 (0,2,2)
34.62 2.5909 100.0 (1,2,1)
37.20 2.4170 62.6 (0,3,1)
40.37 2.2343 25.4 (1,2,2)
43.85 2.0648 13.2 (1,3,1)
45.68 1.9862 2.1 (2,0,0)
47.29 1.9223 22.3 (2,1,0)
47.59 1.9108 8.1 (0,4,0)
48.69 1.8702 12.4 (1,3,2)
50.67 1.8015 1.6 (0,3,3)
51.88 1.7624 1.3 (2,2,0)
53.35 1.7173 2.1 (2,2,1)
53.63 1.7090 15.0 (0,4,2)
54.64 1.6798 2.7 (1,4,1)
57.59 1.6004 1.1 (2,2,2)
58.82 1.5699 2.6 (1,4,2)
58.96 1.5664 14.8 (2,3,0)
60.32 1.5345 4.4 (2,3,1)
61.90 1.4989 3.5 (0,5,1)
64.27 1.4494 4.3 (2,3,2)
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Energy Properties

Formation Energy/atom
-0.61719
eV/atom
Energy/atom
-30.73778
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.7378
eV/atom
Volume/atom
12.89
ų
c/a Ratio
1.9241

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 · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0420
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6630
J/mol·K
Ω Parameter
1.6786
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.133%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3025
smaller = more stable mixing
VEC
6.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.538
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7516
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291762
Reference Citation

The crystal structure and related material properties of PrTm(BIr)8 were obtained from the Materials Project database (MP-ID: mp-3291762, 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_PrTm(BIr)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97236965
_cell_length_b   7.64305321
_cell_length_c   7.64305321
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTm(BIr)8
_chemical_formula_sum   'Pr1 Tm1 B8 Ir8'
_cell_volume   232.05098783
_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  0.75000000  0.75000000  0.75000000  1.0
  Tm  Tm1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.35637945  0.90799031  0.03115089  1.0
  B  B3  1  0.35637945  0.59200969  0.46884911  1.0
  B  B4  1  0.86293415  0.52503356  0.09294625  1.0
  B  B5  1  0.86293415  0.97496644  0.40705375  1.0
  B  B6  1  0.63706585  0.09294625  0.97496644  1.0
  B  B7  1  0.63706585  0.40705375  0.52503356  1.0
  B  B8  1  0.14362055  0.46884911  0.90799031  1.0
  B  B9  1  0.14362055  0.03115089  0.59200969  1.0
  Ir  Ir10  1  0.13825978  0.40682530  0.63948413  1.0
  Ir  Ir11  1  0.13825978  0.09317470  0.86051587  1.0
  Ir  Ir12  1  0.63887922  0.14247157  0.58595401  1.0
  Ir  Ir13  1  0.63887922  0.35752843  0.91404599  1.0
  Ir  Ir14  1  0.86112078  0.58595401  0.35752843  1.0
  Ir  Ir15  1  0.86112078  0.91404599  0.14247157  1.0
  Ir  Ir16  1  0.36174022  0.86051587  0.40682530  1.0
  Ir  Ir17  1  0.36174022  0.63948413  0.09317470  1.0
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