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LuAlB4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8631 · Space group: Pbam (#55)

Basic Information

Formula
LuAlB4
MP-ID
mp-8631
Elements
3
Sites
24
Density
6.9475
g/cm³
Volume
234.42
ų
Cell a
3.4930
Å
Cell b
5.8838
Å
Cell c
11.4062
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
15.54 5.7031 15.0 (0,0,2)
16.96 5.2290 43.1 (0,1,1)
21.70 4.0951 86.7 (0,1,2)
25.50 3.4930 86.7 (1,0,0)
27.94 3.1934 56.1 (0,1,3)
30.00 2.9787 8.6 (1,0,2)
30.78 2.9045 26.4 (1,1,1)
31.37 2.8516 41.1 (0,0,4)
31.40 2.8487 79.0 (0,2,1)
33.73 2.6575 69.7 (1,1,2)
34.97 2.5661 19.8 (0,1,4)
38.19 2.3569 61.4 (1,1,3)
38.70 2.3267 11.2 (0,2,3)
40.85 2.2089 51.6 (1,0,4)
40.88 2.2076 100.0 (1,2,1)
43.77 2.0680 29.0 (1,1,4)
46.92 1.9364 18.6 (1,2,3)
47.01 1.9329 5.3 (0,3,1)
47.85 1.9010 9.4 (0,0,6)
49.12 1.8547 11.2 (0,3,2)
50.45 1.8090 5.4 (0,1,6)
50.64 1.8028 31.2 (0,2,5)
52.39 1.7465 23.5 (2,0,0)
52.50 1.7430 15.7 (0,3,3)
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Energy Properties

Formation Energy/atom
-0.55659
eV/atom
Energy/atom
-12.92283
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.9228
eV/atom
Volume/atom
9.77
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

KVRH
182.221
GPa
GVRH
153.632
GPa
Young's Modulus E
359.784
GPa
Poisson Ratio ν
0.171
Pugh Ratio K/G
1.186
Vickers Hardness Est.
28.146
GPa
Ductility
Ductile
Anisotropy
0.766
Lame λ
79.800
GPa

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
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
3.3147
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.923%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2994
smaller = more stable mixing
VEC
2.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.586
Family
Interstitial Alloy
Matrix Element
B · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7660
Homogeneous Poisson ν
0.1710
Debye Temperature
1,093.3
K
Sound Velocity
5,175.7
m/s
Homogeneity
0.1710

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8631
Reference Citation

The crystal structure and related material properties of LuAlB4 were obtained from the Materials Project database (MP-ID: mp-8631, 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_LuAlB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49296710
_cell_length_b   5.88374911
_cell_length_c   11.40621195
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAlB4
_chemical_formula_sum   'Lu4 Al4 B16'
_cell_volume   234.41752595
_cell_formula_units_Z   4
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  0.37031982  0.65017970  1.0
  Lu  Lu1  1  0.00000000  0.62968018  0.34982030  1.0
  Lu  Lu2  1  -0.00000000  0.87031982  0.84982030  1.0
  Lu  Lu3  1  0.00000000  0.12968018  0.15017970  1.0
  Al  Al4  1  -0.00000000  0.36186820  0.91003176  1.0
  Al  Al5  1  -0.00000000  0.63813180  0.08996824  1.0
  Al  Al6  1  0.00000000  0.86186820  0.58996824  1.0
  Al  Al7  1  -0.00000000  0.13813180  0.41003176  1.0
  B  B8  1  0.50000000  0.02538752  0.69324345  1.0
  B  B9  1  0.50000000  0.97461248  0.30675655  1.0
  B  B10  1  0.50000000  0.52538752  0.80675655  1.0
  B  B11  1  0.50000000  0.47461248  0.19324345  1.0
  B  B12  1  0.50000000  0.11454434  0.54761189  1.0
  B  B13  1  0.50000000  0.88545566  0.45238811  1.0
  B  B14  1  0.50000000  0.61454434  0.95238811  1.0
  B  B15  1  0.50000000  0.38545566  0.04761189  1.0
  B  B16  1  0.50000000  0.29121247  0.31269129  1.0
  B  B17  1  0.50000000  0.70878753  0.68730871  1.0
  B  B18  1  0.50000000  0.79121247  0.18730871  1.0
  B  B19  1  0.50000000  0.20878753  0.81269129  1.0
  B  B20  1  0.50000000  0.36738657  0.46942396  1.0
  B  B21  1  0.50000000  0.63261343  0.53057604  1.0
  B  B22  1  0.50000000  0.86738657  0.03057604  1.0
  B  B23  1  0.50000000  0.13261343  0.96942396  1.0
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