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LaTb4(Pr5Ir4)3

High-Entropy Materials HEA

MP-ID: mp-3297313 · Space group: P1 (#1)

Basic Information

Formula
LaTb4(Pr5Ir4)3
MP-ID
mp-3297313
Elements
4
Sites
32
Density
10.4130
g/cm³
Volume
828.41
ų
Cell a
11.2546
Å
Cell b
11.2626
Å
Cell c
6.5355
Å
α Angle
89.99
°
β Angle
89.83
°
γ Angle
89.90
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
11.12 7.9542 1.0 (1,-1,0)
15.74 5.6313 21.5 (0,2,0)
15.75 5.6273 22.2 (2,0,0)
22.25 3.9950 23.6 (2,1,1)
22.26 3.9937 22.6 (1,2,1)
22.27 3.9912 22.9 (2,-1,1)
22.28 3.9896 23.1 (1,-2,1)
22.29 3.9880 22.9 (1,2,-1)
22.31 3.9852 23.6 (1,-2,-1)
22.31 3.9846 22.9 (2,1,-1)
22.32 3.9839 17.8 (2,2,0)
22.33 3.9815 21.5 (2,-1,-1)
22.35 3.9771 17.7 (2,-2,0)
24.99 3.5631 3.0 (1,3,0)
25.01 3.5611 2.8 (3,1,0)
25.02 3.5595 2.9 (1,-3,0)
25.03 3.5574 3.0 (3,-1,0)
27.29 3.2678 8.1 (0,0,2)
28.42 3.1406 6.1 (1,0,2)
28.44 3.1385 5.6 (0,1,2)
28.44 3.1382 6.2 (0,1,-2)
28.46 3.1357 6.1 (1,0,-2)
28.51 3.1307 34.9 (3,1,1)
28.52 3.1298 35.0 (1,3,1)
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Energy Properties

Formation Energy/atom
-0.72719
eV/atom
Energy/atom
-38.97788
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.9779
eV/atom
Volume/atom
25.89
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
0.0123
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.469
Element Family
Lanthanide
Solute Fraction
0.531
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0912
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0723
J/mol·K
Ω Parameter
8.8458
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.064%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5217
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.881
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7871
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297313
Reference Citation

The crystal structure and related material properties of LaTb4(Pr5Ir4)3 were obtained from the Materials Project database (MP-ID: mp-3297313, 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_LaTb4(Pr5Ir4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.25462139
_cell_length_b   11.26255471
_cell_length_c   6.53553140
_cell_angle_alpha   89.98879672
_cell_angle_beta   89.83335111
_cell_angle_gamma   89.90267449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTb4(Pr5Ir4)3
_chemical_formula_sum   'La1 Tb4 Pr15 Ir12'
_cell_volume   828.41172599
_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
  La  La0  1  0.29008010  0.08874904  0.38803925  1.0
  Tb  Tb1  1  0.99882919  0.99923272  0.49934058  1.0
  Tb  Tb2  1  0.99997439  0.00016942  0.99868642  1.0
  Tb  Tb3  1  0.50007538  0.49998084  0.00086239  1.0
  Tb  Tb4  1  0.50071751  0.49984869  0.50086297  1.0
  Pr  Pr5  1  0.28979845  0.91084071  0.88595034  1.0
  Pr  Pr6  1  0.70998082  0.08782391  0.88575213  1.0
  Pr  Pr7  1  0.71004086  0.91182894  0.38566180  1.0
  Pr  Pr8  1  0.58780928  0.78976689  0.88525946  1.0
  Pr  Pr9  1  0.59000100  0.21118551  0.38550706  1.0
  Pr  Pr10  1  0.41208362  0.78816989  0.38474674  1.0
  Pr  Pr11  1  0.41276405  0.21092472  0.88589040  1.0
  Pr  Pr12  1  0.21035968  0.41267774  0.61503402  1.0
  Pr  Pr13  1  0.20999782  0.58769983  0.11487326  1.0
  Pr  Pr14  1  0.78987194  0.41245838  0.11407004  1.0
  Pr  Pr15  1  0.78958418  0.58807608  0.61477296  1.0
  Pr  Pr16  1  0.91164588  0.71067801  0.11509317  1.0
  Pr  Pr17  1  0.91175141  0.28942282  0.61350983  1.0
  Pr  Pr18  1  0.08771819  0.71061598  0.61522091  1.0
  Pr  Pr19  1  0.08758762  0.28983355  0.11307186  1.0
  Ir  Ir20  1  0.85188029  0.14847345  0.24888596  1.0
  Ir  Ir21  1  0.85102134  0.85194453  0.75073227  1.0
  Ir  Ir22  1  0.14967764  0.14765908  0.74718705  1.0
  Ir  Ir23  1  0.14730762  0.85072015  0.24895130  1.0
  Ir  Ir24  1  0.64905426  0.35201155  0.75015316  1.0
  Ir  Ir25  1  0.64814449  0.64874679  0.24980758  1.0
  Ir  Ir26  1  0.35186881  0.35184111  0.25080456  1.0
  Ir  Ir27  1  0.35170305  0.64814037  0.75055064  1.0
  Ir  Ir28  1  0.49894900  0.00037883  0.12250246  1.0
  Ir  Ir29  1  0.49984650  0.99995392  0.61906029  1.0
  Ir  Ir30  1  0.00004139  0.49985866  0.87930758  1.0
  Ir  Ir31  1  0.99983222  0.50028491  0.37985355  1.0
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