SmEr3

Traditional Materials TRA

MP-ID: mp-978927 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmEr3

MP-ID

mp-978927

Elements

Sites

Density

8.5298

g/cm³

Volume

253.91

Å³

Cell a

7.2452

Cell b

7.2452

Cell c

5.5854

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
28.45	3.1373	24.0	(2,-2,0,0)
28.45	3.1373	24.0	(2,0,-2,0)
28.45	3.1372	24.0	(0,2,-2,0)
32.05	2.7927	70.6	(0,0,0,2)
32.74	2.7353	100.0	(2,-2,0,1)
32.74	2.7353	100.0	(2,0,-2,1)
32.74	2.7353	100.0	(0,2,-2,1)
43.38	2.0860	15.4	(2,-2,0,2)
43.38	2.0860	15.4	(2,0,-2,2)
43.38	2.0860	15.4	(0,2,-2,2)
50.38	1.8113	20.0	(4,-2,-2,0)
50.38	1.8113	20.0	(2,-4,2,0)
50.38	1.8113	20.0	(2,2,-4,0)
57.57	1.6011	20.1	(2,-2,0,3)
57.57	1.6011	20.1	(2,0,-2,3)
57.57	1.6011	20.1	(0,2,-2,3)
58.87	1.5686	3.1	(4,-4,0,0)
58.87	1.5686	3.1	(4,0,-4,0)
58.87	1.5686	3.1	(0,4,-4,0)
60.97	1.5197	22.5	(4,-2,-2,2)
60.97	1.5197	22.5	(2,-4,2,2)
60.97	1.5197	22.5	(2,2,-4,2)
61.39	1.5102	16.5	(4,-4,0,1)
61.39	1.5102	16.5	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.01949

eV/atom

Energy/atom

-32.85781

eV/atom

Energy above Hull

0.0195

eV/atom

Uncorrected Energy

-32.8578

eV/atom

Volume/atom

31.74

Å³

c/a Ratio

0.7709

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0033

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 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

0.628

Family

Binary Alloy

Matrix Element

Er · 0.750

Related Tasks

Related computation task IDs (4)

aaadmhpj aaadvcvz aaaektoc aaaeplki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978927

Reference Citation

The crystal structure and related material properties of SmEr3 were obtained from the Materials Project database (MP-ID: mp-978927, 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_SmEr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24516609
_cell_length_b   7.24516054
_cell_length_c   5.58539671
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00009869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmEr3
_chemical_formula_sum   'Sm2 Er6'
_cell_volume   253.91045483
_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  0.33333364  0.66665874  0.74999900  1.0
  Sm  Sm1  1  0.66666605  0.33332445  0.25000000  1.0
  Er  Er2  1  0.16481472  0.32963513  0.25000000  1.0
  Er  Er3  1  0.67036416  0.83518826  0.25000000  1.0
  Er  Er4  1  0.16482430  0.83518445  0.25000000  1.0
  Er  Er5  1  0.83517069  0.67035030  0.74999900  1.0
  Er  Er6  1  0.32964831  0.16483294  0.74999900  1.0
  Er  Er7  1  0.83517913  0.16482772  0.74999900  1.0

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