Sm3Al

Traditional Materials TRA

MP-ID: mp-979266 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sm3Al

MP-ID

mp-979266

Elements

Sites

Density

7.0234

g/cm³

Volume

226.06

Å³

Cell a

7.0188

Cell b

7.0188

Cell c

5.2986

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

Yes

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
22.26	3.9941	14.6	(1,0,-1,1)
22.26	3.9941	29.2	(1,-1,0,1)
25.38	3.5094	8.6	(2,-1,-1,0)
25.38	3.5094	4.3	(1,-2,1,0)
29.39	3.0392	12.3	(2,0,-2,0)
29.39	3.0392	24.6	(2,-2,0,0)
33.83	2.6493	35.2	(0,0,0,2)
34.01	2.6363	50.0	(2,0,-2,1)
34.01	2.6363	100.0	(2,-2,0,1)
39.21	2.2974	3.7	(3,-1,-2,0)
39.21	2.2974	1.8	(3,-2,-1,0)
39.21	2.2974	1.8	(1,2,-3,0)
39.21	2.2974	3.7	(2,-3,1,0)
42.77	2.1144	4.4	(2,-1,-1,2)
42.77	2.1144	2.2	(1,-2,1,2)
42.91	2.1078	1.2	(3,-1,-2,1)
44.73	2.0262	1.2	(3,0,-3,0)
44.73	2.0262	1.2	(3,-3,0,0)
44.73	2.0262	1.2	(0,3,-3,0)
45.42	1.9971	7.5	(2,0,-2,2)
45.42	1.9971	14.9	(2,-2,0,2)
48.08	1.8925	1.9	(3,0,-3,1)
48.08	1.8925	3.7	(3,-3,0,1)
52.12	1.7547	18.3	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.23774

eV/atom

Energy/atom

-24.22046

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2205

eV/atom

Volume/atom

28.26

Å³

c/a Ratio

0.7549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0077

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 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

0.721

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadoizd aaadvdpl aaaelcqg aaaeqblw aaafbfpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979266

Reference Citation

The crystal structure and related material properties of Sm3Al were obtained from the Materials Project database (MP-ID: mp-979266, 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_Sm3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01880550
_cell_length_b   7.01879263
_cell_length_c   5.29859763
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99994478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Al
_chemical_formula_sum   'Sm6 Al2'
_cell_volume   226.05672603
_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  0.82186286  0.17813814  0.75000000  1.0
  Sm  Sm1  1  0.35627528  0.17813814  0.75000000  1.0
  Sm  Sm2  1  0.82186286  0.64372472  0.75000000  1.0
  Sm  Sm3  1  0.17813714  0.82186186  0.24999800  1.0
  Sm  Sm4  1  0.64372372  0.82186186  0.24999800  1.0
  Sm  Sm5  1  0.17813614  0.35627328  0.24999800  1.0
  Al  Al6  1  0.66666700  0.33333400  0.24999800  1.0
  Al  Al7  1  0.33333400  0.66666800  0.75000000  1.0

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