Sm3Y

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979234 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sm3Y

MP-ID

mp-979234

Elements

Sites

Density

6.4381

g/cm³

Volume

278.55

Å³

Cell a

7.3873

Cell b

7.3873

Cell c

5.8939

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
20.49	4.3348	3.8	(1,0,-1,1)
24.09	3.6937	1.5	(2,-1,-1,0)
27.89	3.1988	23.5	(2,0,-2,0)
30.33	2.9470	25.3	(0,0,0,2)
31.83	2.8114	100.0	(2,0,-2,1)
41.67	2.1674	15.9	(2,0,-2,2)
49.34	1.8468	6.5	(4,-2,-2,0)
49.34	1.8468	13.0	(2,2,-4,0)
54.84	1.6741	21.3	(2,0,-2,3)
57.63	1.5994	2.0	(4,0,-4,0)
57.63	1.5994	1.0	(0,4,-4,0)
59.03	1.5649	7.6	(4,-2,-2,2)
59.03	1.5649	15.1	(2,2,-4,2)
59.93	1.5436	16.2	(4,0,-4,1)
63.09	1.4735	3.1	(0,0,0,4)
66.52	1.4057	1.3	(4,-4,0,2)
66.52	1.4057	2.6	(4,0,-4,2)
70.34	1.3383	3.3	(2,0,-2,4)
76.86	1.2404	7.8	(4,0,-4,3)
79.23	1.2090	1.2	(6,-2,-4,0)
79.23	1.2090	1.2	(4,2,-6,0)
81.22	1.1844	4.5	(6,-2,-4,1)
81.22	1.1844	9.0	(4,2,-6,1)
84.03	1.1518	8.4	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.01562

eV/atom

Energy/atom

-27.36247

eV/atom

Energy above Hull

0.0156

eV/atom

Uncorrected Energy

-27.3625

eV/atom

Volume/atom

34.82

Å³

c/a Ratio

0.7978

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8770

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017510

μB/Å³

Elastic Properties

K_VRH

35.996

GPa

G_VRH

20.299

GPa

Young's Modulus E

51.261

GPa

Poisson Ratio ν

0.263

Pugh Ratio K/G

1.773

Vickers Hardness Est.

2.954

GPa

Ductility

Brittle

Anisotropy

0.062

Lame λ

22.463

GPa

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

0.711

Family

Binary Alloy

Matrix Element

Sm · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0620

Homogeneous Poisson ν

0.2630

Debye Temperature

328.3

Sound Velocity

1,974.3

m/s

Homogeneity

0.2630

Related Tasks

Related computation task IDs (3)

aaacdsxi aaaduomn aaaekxuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979234

Reference Citation

The crystal structure and related material properties of Sm3Y were obtained from the Materials Project database (MP-ID: mp-979234, 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_Sm3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38730347
_cell_length_b   7.38730296
_cell_length_c   5.89392422
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Y
_chemical_formula_sum   'Sm6 Y2'
_cell_volume   278.55247070
_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  0.16846764  0.33696854  0.25000100  1.0
  Sm  Sm1  1  0.66304439  0.83152005  0.25000100  1.0
  Sm  Sm2  1  0.16846465  0.83149790  0.25000100  1.0
  Sm  Sm3  1  0.83152349  0.66307954  0.75000100  1.0
  Sm  Sm4  1  0.33693324  0.16846449  0.75000100  1.0
  Sm  Sm5  1  0.83152018  0.16844276  0.75000100  1.0
  Y  Y6  1  0.33335491  0.66667962  0.75000100  1.0
  Y  Y7  1  0.66668749  0.33334610  0.25000100  1.0

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