SmLu3

Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

SmLu3

MP-ID

mp-972549

Elements

Sites

Density

9.1789

g/cm³

Volume

244.32

Å³

Cell a

7.1430

Cell b

7.1430

Cell c

5.5293

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

0.7741

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

43.336

GPa

G_VRH

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

Score

0.638

Family

Binary Alloy

Matrix Element

Lu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0130

Homogeneous Poisson ν

0.2300

Homogeneity

0.2300

Related Tasks

Related computation task IDs (4)

aaadqdir aaadvfbb aaaeijdu aaaepmjc

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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