Tb5Pr3(P7Ir8)2

High-Entropy Materials HEA

MP-ID: mp-3292406 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb5Pr3(P7Ir8)2

MP-ID

mp-3292406

Elements

Sites

Density

12.0834

g/cm³

Volume

649.52

Å³

Cell a

3.9458

Cell b

12.7128

Cell c

13.1079

α Angle

81.06

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
6.83	12.9486	16.4	(0,0,1)
7.04	12.5583	9.5	(0,1,0)
9.02	9.8089	3.1	(0,1,1)
10.55	8.3870	1.6	(0,1,-1)
13.68	6.4743	11.7	(0,0,2)
14.10	6.2792	19.9	(0,2,0)
14.69	6.0298	1.8	(0,2,1)
16.35	5.4216	1.7	(0,1,-2)
16.62	5.3338	7.0	(0,2,-1)
18.09	4.9045	1.9	(0,2,2)
20.69	4.2920	14.3	(0,1,3)
21.22	4.1861	12.8	(0,3,0)
23.12	3.8470	2.1	(0,2,3)
23.44	3.7945	3.8	(0,3,2)
23.64	3.7643	2.5	(1,1,0)
26.45	3.3693	1.7	(1,0,2)
26.68	3.3409	2.1	(1,2,0)
26.82	3.3240	22.9	(0,2,-3)
27.10	3.2899	14.1	(0,3,-2)
27.55	3.2372	5.3	(0,0,4)
28.13	3.1721	7.1	(1,2,-1)
28.19	3.1659	16.9	(0,4,1)
28.43	3.1396	2.0	(0,4,0)
29.00	3.0788	16.3	(0,2,4)

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Energy Properties

Formation Energy/atom

-1.17327

eV/atom

Energy/atom

-32.96597

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.9660

eV/atom

Volume/atom

17.09

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.421

Element Family

5d-TM

Solute Fraction

0.579

Interstitial Fraction

0.368

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1994

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9718

J/mol·K

Ω Parameter

1.3193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.658%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4420

smaller = more stable mixing

VEC

7.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

11.942

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8652

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfila

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292406

Reference Citation

The crystal structure and related material properties of Tb5Pr3(P7Ir8)2 were obtained from the Materials Project database (MP-ID: mp-3292406, 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…

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Raw CIF Data

# generated using pymatgen
data_Tb5Pr3(P7Ir8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94576017
_cell_length_b   12.71278954
_cell_length_c   13.10789866
_cell_angle_alpha   81.05933892
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Pr3(P7Ir8)2
_chemical_formula_sum   'Tb5 Pr3 P14 Ir16'
_cell_volume   649.52450971
_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
  Tb  Tb0  1  0.75000000  0.79056991  0.56066782  1.0
  Tb  Tb1  1  0.25000000  0.20976478  0.43983174  1.0
  Tb  Tb2  1  0.75000000  0.48145444  0.70663943  1.0
  Tb  Tb3  1  0.25000000  0.51910677  0.29383667  1.0
  Tb  Tb4  1  0.75000000  0.71837514  0.89924583  1.0
  Pr  Pr5  1  0.25000000  0.10643410  0.78906951  1.0
  Pr  Pr6  1  0.75000000  0.89369865  0.21132442  1.0
  Pr  Pr7  1  0.25000000  0.28021668  0.10086608  1.0
  P  P8  1  0.25000000  0.90886577  0.41088478  1.0
  P  P9  1  0.75000000  0.47123523  0.12884930  1.0
  P  P10  1  0.25000000  0.53078951  0.87069085  1.0
  P  P11  1  0.75000000  0.09119121  0.58945074  1.0
  P  P12  1  0.25000000  0.74043255  0.08106170  1.0
  P  P13  1  0.75000000  0.25637460  0.91547441  1.0
  P  P14  1  0.75000000  0.15779342  0.28358690  1.0
  P  P15  1  0.25000000  0.84283829  0.71757666  1.0
  P  P16  1  0.25000000  0.05153027  0.09902594  1.0
  P  P17  1  0.75000000  0.94327075  0.90056173  1.0
  P  P18  1  0.25000000  0.31753262  0.68733814  1.0
  P  P19  1  0.75000000  0.68291962  0.31282885  1.0
  P  P20  1  0.25000000  0.60984493  0.56496493  1.0
  P  P21  1  0.75000000  0.39119978  0.43645208  1.0
  Ir  Ir22  1  0.25000000  0.98921464  0.57618941  1.0
  Ir  Ir23  1  0.75000000  0.01071747  0.42431233  1.0
  Ir  Ir24  1  0.25000000  0.66299320  0.72884896  1.0
  Ir  Ir25  1  0.75000000  0.33935722  0.27359685  1.0
  Ir  Ir26  1  0.25000000  0.55061925  0.04998036  1.0
  Ir  Ir27  1  0.75000000  0.45524205  0.94714973  1.0
  Ir  Ir28  1  0.25000000  0.06393347  0.27333220  1.0
  Ir  Ir29  1  0.75000000  0.93486723  0.72698610  1.0
  Ir  Ir30  1  0.25000000  0.42359000  0.52437073  1.0
  Ir  Ir31  1  0.75000000  0.57754405  0.47650668  1.0
  Ir  Ir32  1  0.25000000  0.91301094  0.99760336  1.0
  Ir  Ir33  1  0.75000000  0.08257942  0.00060551  1.0
  Ir  Ir34  1  0.25000000  0.72928323  0.39705587  1.0
  Ir  Ir35  1  0.75000000  0.27081506  0.60336598  1.0
  Ir  Ir36  1  0.25000000  0.34405494  0.85780325  1.0
  Ir  Ir37  1  0.75000000  0.65673782  0.14206315  1.0

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