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TmLu11In2Tc3

High-Entropy Materials HEA

MP-ID: mp-3255004 · Space group: Fmm2 (#42)

Basic Information

Formula
TmLu11In2Tc3
MP-ID
mp-3255004
Elements
4
Sites
17
Density
10.0534
g/cm³
Volume
432.29
ų
Cell a
8.2475
Å
Cell b
8.2475
Å
Cell c
8.2547
Å
α Angle
108.88
°
β Angle
108.88
°
γ Angle
110.62
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.04 6.7901 9.1 (0,0,1)
13.06 6.7813 8.0 (1,-1,0)
22.77 3.9049 1.8 (1,0,1)
22.79 3.9015 1.7 (2,-1,0)
23.03 3.8613 1.2 (1,1,0)
23.04 3.8596 1.3 (2,0,-1)
26.25 3.3951 5.0 (0,0,2)
26.28 3.3907 5.1 (2,-2,0)
26.56 3.3555 2.3 (0,2,0)
26.56 3.3555 2.3 (2,0,0)
29.42 3.0358 2.0 (1,-1,2)
29.44 3.0335 1.0 (2,-2,-1)
29.44 3.0335 1.0 (2,-2,1)
29.50 3.0279 49.4 (2,-1,1)
30.04 2.9752 35.4 (2,1,-1)
32.55 2.7510 100.0 (1,1,1)
32.58 2.7486 99.3 (3,-1,-1)
35.02 2.5621 35.5 (1,0,2)
35.06 2.5592 35.5 (3,-2,0)
35.21 2.5492 4.1 (2,0,1)
35.23 2.5478 3.8 (3,-1,0)
35.50 2.5290 53.7 (2,1,0)
35.51 2.5281 27.5 (0,3,-1)
35.51 2.5281 27.5 (3,0,-1)
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Energy Properties

Formation Energy/atom
-0.30418
eV/atom
Energy/atom
-34.24835
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-34.2484
eV/atom
Volume/atom
25.43
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
0.0086
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
Lu · 0.647
Element Family
Lanthanide
Solute Fraction
0.353
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0062
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3657
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2679
smaller = more stable mixing
VEC
3.294
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7258
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3255004
Reference Citation

The crystal structure and related material properties of TmLu11In2Tc3 were obtained from the Materials Project database (MP-ID: mp-3255004, 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_TmLu11In2Tc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24747687
_cell_length_b   8.24747793
_cell_length_c   8.25472729
_cell_angle_alpha   108.88424910
_cell_angle_beta   108.88424535
_cell_angle_gamma   110.61681488
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLu11In2Tc3
_chemical_formula_sum   'Tm1 Lu11 In2 Tc3'
_cell_volume   432.29001272
_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
  Tm  Tm0  1  0.30415896  0.30415896  0.60831991  1.0
  Lu  Lu1  1  0.69521852  0.69521852  0.39043605  1.0
  Lu  Lu2  1  0.69562830  0.30477728  0.00040658  1.0
  Lu  Lu3  1  0.30477728  0.69562830  0.00040658  1.0
  Lu  Lu4  1  0.18861162  0.42865484  0.23919030  1.0
  Lu  Lu5  1  0.81206512  0.57189491  0.76059319  1.0
  Lu  Lu6  1  0.18869728  0.94852707  0.76059319  1.0
  Lu  Lu7  1  0.94852707  0.18869728  0.76059319  1.0
  Lu  Lu8  1  0.81053546  0.05057969  0.23919030  1.0
  Lu  Lu9  1  0.05057969  0.81053546  0.23919030  1.0
  Lu  Lu10  1  0.42865484  0.18861162  0.23919030  1.0
  Lu  Lu11  1  0.57189491  0.81206512  0.76059319  1.0
  In  In12  1  0.00034346  0.49984654  0.50018999  1.0
  In  In13  1  0.49984654  0.00034346  0.50018999  1.0
  Tc  Tc14  1  0.37365738  0.37365738  0.00024018  1.0
  Tc  Tc15  1  0.62658380  0.62658380  0.00024018  1.0
  Tc  Tc16  1  0.00021979  0.00021979  0.00044057  1.0
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