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SmLu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972549 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SmLu3
MP-ID
mp-972549
Elements
2
Sites
8
Density
9.1789
g/cm³
Volume
244.32
ų
Cell a
7.1430
Å
Cell b
7.1430
Å
Cell c
5.5293
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
28.87 3.0930 12.0 (2,0,-2,0)
28.87 3.0930 24.0 (2,-2,0,0)
32.38 2.7646 35.6 (0,0,0,2)
33.19 2.6994 50.0 (2,0,-2,1)
33.19 2.6994 100.0 (2,-2,0,1)
43.93 2.0612 3.9 (2,0,-2,2)
43.93 2.0612 19.3 (2,0,-2,-2)
51.15 1.7858 19.8 (4,-2,-2,0)
51.15 1.7858 9.9 (2,-4,2,0)
58.28 1.5833 5.1 (2,0,-2,3)
58.28 1.5833 25.3 (2,0,-2,-3)
59.80 1.5465 1.6 (4,0,-4,0)
59.80 1.5465 1.6 (4,-4,0,0)
59.80 1.5465 1.6 (0,4,-4,0)
61.85 1.5000 5.6 (4,-2,-2,2)
61.85 1.5000 16.9 (4,-2,-2,-2)
61.85 1.5000 11.2 (2,-4,2,2)
62.35 1.4894 8.2 (4,0,-4,1)
62.35 1.4894 16.5 (4,-4,0,1)
67.79 1.3823 4.3 (0,0,0,4)
69.67 1.3497 2.0 (4,0,-4,2)
69.67 1.3497 3.0 (4,-4,0,2)
75.30 1.2620 3.2 (2,0,-2,4)
75.30 1.2620 1.6 (2,-2,0,-4)
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Energy Properties

Formation Energy/atom
0.00540
eV/atom
Energy/atom
-35.98774
eV/atom
Energy above Hull
0.0054
eV/atom
Uncorrected Energy
-35.9877
eV/atom
Volume/atom
30.54
ų
c/a Ratio
0.7741

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
43.336
GPa
GVRH
28.525
GPa
Young's Modulus E
70.177
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.519
Vickers Hardness Est.
5.706
GPa
Ductility
Ductile
Anisotropy
0.013
Lame λ
24.319
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.638
Family
Binary Alloy
Matrix Element
Lu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0130
Homogeneous Poisson ν
0.2300
Homogeneity
0.2300

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972549
Reference Citation

The crystal structure and related material properties of SmLu3 were obtained from the Materials Project database (MP-ID: mp-972549, 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_SmLu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14299832
_cell_length_b   7.14299534
_cell_length_c   5.52925533
_cell_angle_alpha   90.00000099
_cell_angle_beta   89.99999547
_cell_angle_gamma   119.99999474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmLu3
_chemical_formula_sum   'Sm2 Lu6'
_cell_volume   244.31954710
_cell_formula_units_Z   2
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
  Sm  Sm0  1  0.33333365  0.66666691  0.75000097  1.0
  Sm  Sm1  1  0.66666756  0.33333384  0.25000098  1.0
  Lu  Lu2  1  0.16506761  0.33013737  0.25000099  1.0
  Lu  Lu3  1  0.66986343  0.83493166  0.25000100  1.0
  Lu  Lu4  1  0.16506846  0.83492935  0.25000104  1.0
  Lu  Lu5  1  0.83493111  0.66986345  0.75000100  1.0
  Lu  Lu6  1  0.33013815  0.16506987  0.75000102  1.0
  Lu  Lu7  1  0.83493103  0.16506855  0.75000100  1.0
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