SmSe

Traditional Materials TRA

MP-ID: mp-10643 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

SmSe

MP-ID

mp-10643

Elements

Sites

Density

5.4073

g/cm³

Volume

140.84

Å³

Cell a

4.6536

Cell b

4.6536

Cell c

7.5099

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
22.06	4.0301	70.0	(1,0,-1,0)
22.06	4.0301	35.0	(1,-1,0,0)
23.69	3.7550	66.0	(0,0,0,2)
25.08	3.5511	100.0	(1,0,-1,1)
32.59	2.7473	43.7	(1,0,-1,2)
38.70	2.3268	32.4	(1,1,-2,0)
38.70	2.3268	64.8	(2,-1,-1,0)
42.51	2.1265	94.9	(1,0,-1,3)
44.99	2.0151	15.8	(2,0,-2,0)
45.88	1.9779	67.4	(2,-1,-1,2)
46.67	1.9462	12.6	(2,0,-2,1)
46.67	1.9462	6.3	(2,-2,0,1)
48.49	1.8775	1.6	(0,0,0,4)
51.47	1.7756	8.0	(2,0,-2,2)
51.47	1.7756	4.0	(2,-2,0,2)
53.87	1.7019	1.8	(1,0,-1,4)
58.83	1.5697	36.2	(2,0,-2,3)
60.81	1.5232	12.8	(3,-1,-2,0)
62.18	1.4928	5.4	(2,1,-3,1)
62.18	1.4928	10.8	(3,-1,-2,1)
63.69	1.4611	1.5	(1,1,-2,4)
63.69	1.4611	2.9	(2,-1,-1,4)
66.21	1.4115	11.2	(3,-1,-2,2)
66.43	1.4074	26.4	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-1.54694

eV/atom

Energy/atom

-23.56919

eV/atom

Energy above Hull

0.5353

eV/atom

Uncorrected Energy

-5.3817

eV/atom

Volume/atom

35.21

Å³

c/a Ratio

1.6138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0007

μB

Mag. Ordering

AFM

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

Sm · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.344

Family

Binary Alloy

Matrix Element

Sm · 0.500

Related Tasks

Related computation task IDs (5)

aaadmqej aaadsuja aaaeutlb aaafawbj aaafsbny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10643

Reference Citation

The crystal structure and related material properties of SmSe were obtained from the Materials Project database (MP-ID: mp-10643, 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

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Raw CIF Data

# generated using pymatgen
data_SmSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65357957
_cell_length_b   4.65357957
_cell_length_c   7.50992900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmSe
_chemical_formula_sum   'Sm2 Se2'
_cell_volume   140.84478712
_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  0.66666700  0.33333300  0.50143000  1.0
  Sm  Sm1  1  0.33333300  0.66666700  0.00143000  1.0
  Se  Se2  1  0.66666700  0.33333300  0.12357000  1.0
  Se  Se3  1  0.33333300  0.66666700  0.62357000  1.0

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