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Tm3Lu5(HfIr3)2

High-Entropy Materials HEA

MP-ID: mp-3297529 · Space group: Pc (#7)

Basic Information

Formula
Tm3Lu5(HfIr3)2
MP-ID
mp-3297529
Elements
4
Sites
32
Density
13.9370
g/cm³
Volume
689.12
ų
Cell a
10.5903
Å
Cell b
10.5968
Å
Cell c
6.1407
Å
α Angle
90.00
°
β Angle
89.97
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
11.81 7.4908 1.1 (1,1,0)
16.73 5.2984 13.0 (0,2,0)
16.74 5.2952 11.9 (2,0,0)
23.72 3.7518 13.4 (1,2,1)
23.72 3.7514 13.4 (2,1,1)
23.72 3.7510 13.2 (1,2,-1)
23.73 3.7497 13.5 (2,1,-1)
23.76 3.7454 7.6 (2,2,0)
29.08 3.0703 8.3 (0,0,2)
30.31 2.9493 6.6 (1,0,2)
30.31 2.9490 13.3 (0,1,2)
30.31 2.9485 6.5 (1,0,-2)
30.39 2.9416 38.5 (1,3,1)
30.39 2.9412 38.5 (1,3,-1)
30.39 2.9409 37.7 (3,1,1)
30.41 2.9396 38.0 (3,1,-1)
33.74 2.6567 11.1 (2,0,2)
33.74 2.6565 22.4 (0,2,2)
33.75 2.6555 11.5 (2,0,-2)
33.81 2.6509 48.5 (2,3,1)
33.82 2.6506 47.2 (3,2,1)
33.82 2.6503 47.2 (2,3,-1)
33.83 2.6497 46.9 (3,2,-1)
34.81 2.5770 42.0 (1,2,2)
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Energy Properties

Formation Energy/atom
-1.01097
eV/atom
Energy/atom
-44.77481
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.7748
eV/atom
Volume/atom
21.54
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
0.0155
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.375
Element Family
5d-TM
Solute Fraction
0.625
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3051
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8506
J/mol·K
Ω Parameter
2.4082
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.400%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4504
smaller = more stable mixing
VEC
6.938
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.285
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9414
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297529
Reference Citation

The crystal structure and related material properties of Tm3Lu5(HfIr3)2 were obtained from the Materials Project database (MP-ID: mp-3297529, 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_Tm3Lu5(HfIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.59029491
_cell_length_b   10.59675000
_cell_length_c   6.14065435
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.96978382
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Lu5(HfIr3)2
_chemical_formula_sum   'Tm6 Lu10 Hf4 Ir12'
_cell_volume   689.12076118
_cell_formula_units_Z   2
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
  Tm  Tm0  1  0.78903686  0.41326888  0.12673736  1.0
  Tm  Tm1  1  0.78903686  0.58673112  0.62673736  1.0
  Tm  Tm2  1  0.91367584  0.71101638  0.12658085  1.0
  Tm  Tm3  1  0.91367584  0.28898362  0.62658085  1.0
  Tm  Tm4  1  0.08755090  0.71095073  0.62688109  1.0
  Tm  Tm5  1  0.08755090  0.28904927  0.12688109  1.0
  Lu  Lu6  1  0.29057431  0.08520750  0.37458758  1.0
  Lu  Lu7  1  0.29057431  0.91479250  0.87458758  1.0
  Lu  Lu8  1  0.70944083  0.08539246  0.87433486  1.0
  Lu  Lu9  1  0.70944083  0.91460754  0.37433486  1.0
  Lu  Lu10  1  0.58520454  0.79037325  0.87436005  1.0
  Lu  Lu11  1  0.58520454  0.20962675  0.37436005  1.0
  Lu  Lu12  1  0.41417230  0.79004117  0.37455683  1.0
  Lu  Lu13  1  0.41417230  0.20995883  0.87455683  1.0
  Lu  Lu14  1  0.21070085  0.41386890  0.62623700  1.0
  Lu  Lu15  1  0.21070085  0.58613110  0.12623700  1.0
  Hf  Hf16  1  0.00024718  0.99987052  0.49808530  1.0
  Hf  Hf17  1  0.00024718  0.00012948  0.99808530  1.0
  Hf  Hf18  1  0.49935475  0.50011971  0.99910842  1.0
  Hf  Hf19  1  0.49935475  0.49988029  0.49910842  1.0
  Ir  Ir20  1  0.85320977  0.14433308  0.24925956  1.0
  Ir  Ir21  1  0.85320977  0.85566692  0.74925956  1.0
  Ir  Ir22  1  0.14690348  0.14506459  0.74870548  1.0
  Ir  Ir23  1  0.14690348  0.85493541  0.24870548  1.0
  Ir  Ir24  1  0.64420336  0.35326916  0.74957959  1.0
  Ir  Ir25  1  0.64420336  0.64673084  0.24957959  1.0
  Ir  Ir26  1  0.35451553  0.35401379  0.25041933  1.0
  Ir  Ir27  1  0.35451553  0.64598621  0.75041933  1.0
  Ir  Ir28  1  0.49993507  0.99991722  0.12112462  1.0
  Ir  Ir29  1  0.49993507  0.00008278  0.62112462  1.0
  Ir  Ir30  1  0.00127443  0.49998198  0.87944207  1.0
  Ir  Ir31  1  0.00127443  0.50001802  0.37944207  1.0
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