Sm3Er

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979614 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sm3Er

MP-ID

mp-979614

Elements

Sites

Density

7.5317

g/cm³

Volume

272.66

Å³

Cell a

7.3380

Cell b

7.3380

Cell c

5.8469

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
28.08	3.1775	11.8	(2,-2,0,0)
28.08	3.1775	11.8	(0,2,-2,0)
28.08	3.1775	11.8	(2,0,-2,0)
30.58	2.9235	37.8	(0,0,0,2)
32.06	2.7918	100.0	(2,-2,0,1)
32.06	2.7918	50.0	(2,0,-2,1)
42.00	2.1514	15.9	(2,-2,0,2)
42.00	2.1514	8.0	(2,0,-2,2)
49.70	1.8345	9.8	(2,-4,2,0)
49.70	1.8345	19.6	(4,-2,-2,0)
55.30	1.6613	10.7	(2,-2,0,3)
55.30	1.6613	10.7	(0,2,-2,3)
55.30	1.6613	10.7	(2,0,-2,3)
58.06	1.5887	1.5	(4,-4,0,0)
58.06	1.5887	1.5	(0,4,-4,0)
58.06	1.5887	1.5	(4,0,-4,0)
59.49	1.5539	11.4	(2,-4,2,2)
59.49	1.5539	22.8	(4,-2,-2,2)
60.38	1.5331	16.4	(4,-4,0,1)
60.38	1.5331	8.2	(4,0,-4,1)
63.66	1.4617	4.7	(0,0,0,4)
67.05	1.3959	4.0	(4,-4,0,2)
67.05	1.3959	2.0	(4,0,-4,2)
70.98	1.3280	3.4	(2,-2,0,4)

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Energy Properties

Formation Energy/atom

0.01370

eV/atom

Energy/atom

-30.76735

eV/atom

Energy above Hull

0.0137

eV/atom

Uncorrected Energy

-30.7674

eV/atom

Volume/atom

34.08

Å³

c/a Ratio

0.7968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7384

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017380

μB/Å³

Elastic Properties

K_VRH

36.589

GPa

G_VRH

20.829

GPa

Young's Modulus E

52.521

GPa

Poisson Ratio ν

0.261

Pugh Ratio K/G

1.757

Vickers Hardness Est.

3.112

GPa

Ductility

Brittle

Anisotropy

0.051

Lame λ

22.703

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

0.632

Family

Binary Alloy

Matrix Element

Sm · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0510

Homogeneous Poisson ν

0.2610

Homogeneity

0.2610

Related Tasks

Related computation task IDs (4)

aaadqeox aaadvekj aaaekxva aaaepmkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979614

Reference Citation

The crystal structure and related material properties of Sm3Er were obtained from the Materials Project database (MP-ID: mp-979614, 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_Sm3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33801769
_cell_length_b   7.33802474
_cell_length_c   5.84689317
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00003846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Er
_chemical_formula_sum   'Sm6 Er2'
_cell_volume   272.65505164
_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  0.16918150  0.33834932  0.25000000  1.0
  Sm  Sm1  1  0.66165081  0.83081908  0.25000000  1.0
  Sm  Sm2  1  0.16917221  0.83082904  0.25000000  1.0
  Sm  Sm3  1  0.83083730  0.66165735  0.75000000  1.0
  Sm  Sm4  1  0.33834083  0.16916263  0.75000000  1.0
  Sm  Sm5  1  0.83082677  0.16917510  0.75000000  1.0
  Er  Er6  1  0.33332928  0.66666976  0.75000000  1.0
  Er  Er7  1  0.66666332  0.33333473  0.25000000  1.0

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