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Lu3Sc3CrSb2

High-Entropy Materials HEA

MP-ID: mp-3336100 · Space group: P-62m (#189)

Basic Information

Formula
Lu3Sc3CrSb2
MP-ID
mp-3336100
Elements
4
Sites
9
Density
7.2300
g/cm³
Volume
219.40
ų
Cell a
7.7255
Å
Cell b
7.7255
Å
Cell c
4.2449
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
13.23 6.6905 4.9 (1,0,-1,0)
13.23 6.6905 9.8 (1,-1,0,0)
20.93 4.2449 4.7 (0,0,0,1)
23.02 3.8627 17.0 (2,-1,-1,0)
23.02 3.8627 8.5 (1,-2,1,0)
26.65 3.3452 6.5 (2,0,-2,0)
31.31 2.8569 100.0 (2,-1,-1,1)
34.12 2.6274 58.2 (2,0,-2,1)
35.50 2.5288 26.9 (3,-1,-2,0)
40.45 2.2302 25.3 (3,0,-3,0)
41.57 2.1725 4.9 (2,1,-3,1)
41.57 2.1725 9.8 (3,-1,-2,1)
42.60 2.1224 18.7 (0,0,0,2)
44.80 2.0231 1.7 (1,0,-1,2)
47.05 1.9314 1.8 (2,2,-4,0)
47.05 1.9314 3.6 (4,-2,-2,0)
48.97 1.8601 7.2 (2,-1,-1,2)
49.10 1.8556 2.7 (3,1,-4,0)
49.10 1.8556 13.6 (4,-1,-3,0)
50.96 1.7922 2.3 (2,0,-2,2)
52.02 1.7580 4.7 (4,-2,-2,1)
53.93 1.7003 20.2 (4,-1,-3,1)
56.62 1.6257 13.6 (3,-1,-2,2)
60.19 1.5375 15.4 (3,0,-3,2)
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Energy Properties

Formation Energy/atom
-0.63219
eV/atom
Energy/atom
-24.51231
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.5123
eV/atom
Volume/atom
24.38
ų
c/a Ratio
0.5495

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.7752
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.003530
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
1.6864
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.729%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3065
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.917
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3336100
Reference Citation

The crystal structure and related material properties of Lu3Sc3CrSb2 were obtained from the Materials Project database (MP-ID: mp-3336100, 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_Lu3Sc3CrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72546789
_cell_length_b   7.72546770
_cell_length_c   4.24487841
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Sc3CrSb2
_chemical_formula_sum   'Lu3 Sc3 Cr1 Sb2'
_cell_volume   219.40447129
_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
  Lu  Lu0  1  0.59936918  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.00000000  0.59936918  0.00000000  1.0
  Lu  Lu2  1  0.40063082  0.40063082  0.00000000  1.0
  Sc  Sc3  1  0.23424774  1.00000000  0.50000000  1.0
  Sc  Sc4  1  1.00000000  0.23424774  0.50000000  1.0
  Sc  Sc5  1  0.76575226  0.76575226  0.50000000  1.0
  Cr  Cr6  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb7  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb8  1  0.66666700  0.33333300  0.50000000  1.0
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