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TmLu(Co3Si2)2

High-Entropy Materials HEA

MP-ID: mp-3254170 · Space group: Imm2 (#44)

Basic Information

Formula
TmLu(Co3Si2)2
MP-ID
mp-3254170
Elements
4
Sites
12
Density
8.6305
g/cm³
Volume
155.82
ų
Cell a
6.1617
Å
Cell b
6.1617
Å
Cell c
6.1617
Å
α Angle
130.44
°
β Angle
113.28
°
γ Angle
87.49
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.87 4.4678 23.7 (1,0,-1)
19.95 4.4515 11.7 (1,1,-1)
21.63 4.1080 6.6 (1,-1,0)
26.30 3.3884 2.6 (1,-1,1)
33.18 2.6998 100.0 (2,-1,0)
33.23 2.6962 23.0 (2,0,0)
33.23 2.6962 23.0 (0,2,-2)
34.74 2.5826 10.4 (1,-1,-1)
34.87 2.5732 13.5 (2,1,-2)
34.87 2.5732 13.5 (1,2,-1)
38.66 2.3293 6.5 (2,-1,-1)
38.66 2.3293 6.5 (1,-2,0)
40.38 2.2339 35.4 (2,0,-2)
40.38 2.2339 35.4 (0,2,0)
40.53 2.2257 39.0 (2,2,-2)
44.09 2.0540 18.0 (2,-2,0)
44.09 2.0540 18.0 (0,0,2)
44.20 2.0492 43.9 (3,0,-1)
44.20 2.0492 43.9 (2,1,0)
46.40 1.9570 2.2 (3,1,-2)
46.40 1.9570 2.2 (2,2,-1)
48.51 1.8767 5.0 (3,-1,0)
48.51 1.8767 5.0 (2,0,1)
54.13 1.6942 21.6 (2,-2,2)
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Energy Properties

Formation Energy/atom
-0.64488
eV/atom
Energy/atom
-16.28666
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2867
eV/atom
Volume/atom
12.98
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
0.7060
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.418%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2342
smaller = more stable mixing
VEC
7.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254170
Reference Citation

The crystal structure and related material properties of TmLu(Co3Si2)2 were obtained from the Materials Project database (MP-ID: mp-3254170, 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_TmLu(Co3Si2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16169103
_cell_length_b   6.16168958
_cell_length_c   6.16169071
_cell_angle_alpha   130.43900117
_cell_angle_beta   113.27836532
_cell_angle_gamma   87.48753847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLu(Co3Si2)2
_chemical_formula_sum   'Tm1 Lu1 Co6 Si4'
_cell_volume   155.81690882
_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  0.25000000  0.53479990  0.28479990  1.0
  Lu  Lu1  1  0.75000000  0.46347025  0.71347025  1.0
  Co  Co2  1  0.00017024  0.00043842  0.50060965  1.0
  Co  Co3  1  0.49982976  0.00043842  0.00026718  1.0
  Co  Co4  1  0.72177636  0.00093147  0.72172240  1.0
  Co  Co5  1  0.22079093  0.49994604  0.72172240  1.0
  Co  Co6  1  0.27920907  0.00093147  0.27915411  1.0
  Co  Co7  1  0.77822364  0.49994604  0.27915411  1.0
  Si  Si8  1  0.07962448  0.87691458  0.79729010  1.0
  Si  Si9  1  0.91925972  0.12151962  0.20225990  1.0
  Si  Si10  1  0.58074028  0.78300119  0.20225990  1.0
  Si  Si11  1  0.42037552  0.21766361  0.79729010  1.0
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