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La11Pr(ThIr3)2

High-Entropy Materials HEA

MP-ID: mp-3297024 · Space group: Cm (#8)

Basic Information

Formula
La11Pr(ThIr3)2
MP-ID
mp-3297024
Elements
4
Sites
20
Density
9.2983
g/cm³
Volume
586.88
ų
Cell a
10.1793
Å
Cell b
10.1506
Å
Cell c
6.5648
Å
α Angle
89.94
°
β Angle
90.00
°
γ Angle
120.09
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
10.04 8.8072 10.9 (1,-1,0)
10.07 8.7824 4.6 (0,1,0)
16.84 5.2651 35.0 (1,-1,-1)
16.85 5.2618 35.4 (1,-1,1)
16.85 5.2614 17.9 (0,1,1)
16.87 5.2549 17.7 (0,1,-1)
17.42 5.0896 1.3 (2,-1,0)
17.47 5.0753 2.7 (1,-2,0)
20.17 4.4036 15.1 (2,-2,0)
20.22 4.3912 7.7 (0,2,0)
24.33 3.6581 5.7 (2,-2,-1)
24.35 3.6560 5.5 (2,-2,1)
24.37 3.6521 2.4 (0,2,1)
24.40 3.6478 2.6 (0,2,-1)
26.76 3.3315 1.5 (3,-2,0)
26.85 3.3208 1.3 (1,-3,0)
27.17 3.2824 10.0 (0,0,2)
29.03 3.0764 30.5 (1,-1,-2)
29.03 3.0759 13.7 (0,1,2)
29.04 3.0751 31.1 (1,-1,2)
29.05 3.0734 15.0 (0,1,-2)
30.08 2.9711 35.4 (3,-2,-1)
30.08 2.9706 35.7 (3,-2,1)
30.12 2.9672 18.0 (2,-3,-1)
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Energy Properties

Formation Energy/atom
-0.68241
eV/atom
Energy/atom
-41.56757
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.5676
eV/atom
Volume/atom
29.34
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
0.1647
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000280
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.550
Element Family
Lanthanide
Solute Fraction
0.450
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0700
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8964
J/mol·K
Ω Parameter
0.5877
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.916%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4935
smaller = more stable mixing
VEC
4.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.488
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7719
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297024
Reference Citation

The crystal structure and related material properties of La11Pr(ThIr3)2 were obtained from the Materials Project database (MP-ID: mp-3297024, 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_La11Pr(ThIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.17927269
_cell_length_b   10.15061255
_cell_length_c   6.56475432
_cell_angle_alpha   89.93649376
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.09344750
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La11Pr(ThIr3)2
_chemical_formula_sum   'La11 Pr1 Th2 Ir6'
_cell_volume   586.87827595
_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  0.12801263  0.87271132  0.24865087  1.0
  La  La1  1  0.74470069  0.87271132  0.24865087  1.0
  La  La2  1  0.12790286  0.25580572  0.24901990  1.0
  La  La3  1  0.87145232  0.12684680  0.74921935  1.0
  La  La4  1  0.25539248  0.12684680  0.74921935  1.0
  La  La5  1  0.87258511  0.74517323  0.74807894  1.0
  La  La6  1  0.53783881  0.46308495  0.43535119  1.0
  La  La7  1  0.92524614  0.46308495  0.43535119  1.0
  La  La8  1  0.53733513  0.07467125  0.43916751  1.0
  La  La9  1  0.46312357  0.53866392  0.93478083  1.0
  La  La10  1  0.07554035  0.53866392  0.93478083  1.0
  Pr  Pr11  1  0.46245410  0.92490819  0.94156280  1.0
  Th  Th12  1  0.33387054  0.66774307  0.48160027  1.0
  Th  Th13  1  0.66619716  0.33239433  0.98106132  1.0
  Ir  Ir14  1  0.80828765  0.19105895  0.18911649  1.0
  Ir  Ir15  1  0.38277130  0.19105895  0.18911649  1.0
  Ir  Ir16  1  0.80844272  0.61688545  0.18633117  1.0
  Ir  Ir17  1  0.18956775  0.80743953  0.68615113  1.0
  Ir  Ir18  1  0.61787178  0.80743953  0.68615113  1.0
  Ir  Ir19  1  0.19140392  0.38280684  0.68872537  1.0
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