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Lu3Sc5(CrB6)4

High-Entropy Materials HEA

MP-ID: mp-3309760 · Space group: Pm (#6)

Basic Information

Formula
Lu3Sc5(CrB6)4
MP-ID
mp-3309760
Elements
4
Sites
36
Density
5.8790
g/cm³
Volume
343.78
ų
Cell a
3.4195
Å
Cell b
8.9374
Å
Cell c
11.2490
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
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
7.86 11.2490 36.8 (0,0,1)
9.90 8.9374 23.4 (0,1,0)
12.65 6.9978 53.6 (0,1,1)
12.65 6.9974 12.4 (0,1,-1)
15.76 5.6245 12.1 (0,0,2)
18.64 4.7604 29.6 (0,1,2)
18.64 4.7602 16.1 (0,1,-2)
19.87 4.4687 23.7 (0,2,0)
21.40 4.1529 12.2 (0,2,-1)
23.73 3.7497 3.7 (0,0,3)
25.46 3.4987 12.0 (0,2,-2)
25.77 3.4577 2.1 (0,1,3)
25.77 3.4576 4.2 (0,1,-3)
26.06 3.4195 100.0 (1,0,0)
27.26 3.2717 5.0 (1,0,1)
27.94 3.1937 4.8 (1,1,0)
29.06 3.0723 16.7 (1,1,1)
29.07 3.0723 3.9 (1,1,-1)
29.99 2.9791 2.0 (0,3,0)
30.60 2.9219 7.0 (1,0,2)
31.05 2.8799 39.5 (0,3,1)
31.05 2.8798 35.3 (0,3,-1)
31.14 2.8725 33.1 (0,2,3)
31.14 2.8723 31.9 (0,2,-3)
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Energy Properties

Formation Energy/atom
-0.78960
eV/atom
Energy/atom
-12.11844
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1184
eV/atom
Volume/atom
9.55
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.1340
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.017840
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9957
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2782
J/mol·K
Ω Parameter
0.6359
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.814%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2989
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.910
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7182
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3309760
Reference Citation

The crystal structure and related material properties of Lu3Sc5(CrB6)4 were obtained from the Materials Project database (MP-ID: mp-3309760, 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_Lu3Sc5(CrB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41948168
_cell_length_b   8.93735767
_cell_length_c   11.24895125
_cell_angle_alpha   89.99666291
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Sc5(CrB6)4
_chemical_formula_sum   'Lu3 Sc5 Cr4 B24'
_cell_volume   343.78066968
_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  0.00000000  0.82219514  0.08519625  1.0
  Lu  Lu1  1  0.00000000  0.17758364  0.91445527  1.0
  Lu  Lu2  1  0.00000000  0.32251860  0.41507301  1.0
  Sc  Sc3  1  0.00000000  0.67747935  0.58537755  1.0
  Sc  Sc4  1  0.00000000  0.44338642  0.13038641  1.0
  Sc  Sc5  1  0.00000000  0.55711773  0.86916618  1.0
  Sc  Sc6  1  0.00000000  0.94276257  0.37046431  1.0
  Sc  Sc7  1  0.00000000  0.05650826  0.62987940  1.0
  Cr  Cr8  1  0.00000000  0.14117521  0.18128447  1.0
  Cr  Cr9  1  0.00000000  0.85802179  0.81762824  1.0
  Cr  Cr10  1  0.00000000  0.64127871  0.32023999  1.0
  Cr  Cr11  1  0.00000000  0.35971298  0.68068516  1.0
  B  B12  1  0.50000000  0.05395233  0.06664702  1.0
  B  B13  1  0.50000000  0.94551064  0.93274808  1.0
  B  B14  1  0.50000000  0.55495345  0.43484584  1.0
  B  B15  1  0.50000000  0.44704413  0.56665439  1.0
  B  B16  1  0.50000000  0.25239727  0.08137844  1.0
  B  B17  1  0.50000000  0.74752970  0.91797333  1.0
  B  B18  1  0.50000000  0.75200917  0.42067948  1.0
  B  B19  1  0.50000000  0.24802193  0.58124729  1.0
  B  B20  1  0.50000000  0.29444801  0.23658858  1.0
  B  B21  1  0.50000000  0.70516591  0.76205494  1.0
  B  B22  1  0.50000000  0.79421983  0.26455556  1.0
  B  B23  1  0.50000000  0.20582660  0.73605400  1.0
  B  B24  1  0.50000000  0.13011963  0.31718570  1.0
  B  B25  1  0.50000000  0.86862388  0.68179754  1.0
  B  B26  1  0.50000000  0.63043962  0.18350497  1.0
  B  B27  1  0.50000000  0.37020120  0.81666754  1.0
  B  B28  1  0.50000000  0.48217232  0.28790279  1.0
  B  B29  1  0.50000000  0.51923213  0.71172440  1.0
  B  B30  1  0.50000000  0.98165857  0.21311025  1.0
  B  B31  1  0.50000000  0.01775919  0.78659683  1.0
  B  B32  1  0.50000000  0.09806030  0.47332905  1.0
  B  B33  1  0.50000000  0.90053814  0.52710838  1.0
  B  B34  1  0.50000000  0.59823206  0.02665599  1.0
  B  B35  1  0.50000000  0.40214658  0.97315438  1.0
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