SmSe2

Traditional Materials TRA

MP-ID: mp-1019253 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SmSe2

MP-ID

mp-1019253

Elements

Sites

Density

7.1195

g/cm³

Volume

143.80

Å³

Cell a

4.1169

Cell b

4.1169

Cell c

8.4847

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
20.94	4.2423	10.0	(0,0,2)
24.03	3.7039	47.6	(1,0,1)
30.25	2.9544	4.3	(1,0,2)
30.71	2.9111	36.4	(1,1,0)
31.64	2.8282	32.5	(0,0,3)
32.52	2.7535	68.3	(1,1,1)
37.47	2.4003	100.0	(1,1,2)
38.62	2.3311	59.1	(1,0,3)
42.62	2.1212	5.2	(0,0,4)
43.99	2.0585	57.5	(2,0,0)
44.67	2.0285	2.7	(1,1,3)
48.26	1.8856	4.7	(1,0,4)
49.20	1.8520	4.4	(2,0,2)
50.74	1.7993	13.0	(2,1,1)
54.32	1.6889	1.5	(2,1,2)
55.19	1.6643	26.3	(2,0,3)
58.86	1.5689	15.8	(1,0,5)
59.95	1.5430	32.5	(2,1,3)
62.92	1.4772	6.5	(2,0,4)
63.45	1.4660	7.7	(1,1,5)
63.96	1.4555	18.7	(2,2,0)
67.35	1.3904	3.5	(2,1,4)
68.11	1.3768	1.7	(2,2,2)
69.37	1.3547	2.6	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.84095

eV/atom

Energy/atom

-21.29296

eV/atom

Energy above Hull

0.0291

eV/atom

Uncorrected Energy

-21.2930

eV/atom

Volume/atom

23.97

Å³

c/a Ratio

2.0609

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.603

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaadmohn aaadstbh aaaegrxf aaaeunxj aaafsaho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019253

Reference Citation

The crystal structure and related material properties of SmSe2 were obtained from the Materials Project database (MP-ID: mp-1019253, 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_SmSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11689167
_cell_length_b   4.11689167
_cell_length_c   8.48466729
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmSe2
_chemical_formula_sum   'Sm2 Se4'
_cell_volume   143.80490370
_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  0.75000000  0.75000000  0.72622653  1.0
  Sm  Sm1  1  0.25000000  0.25000000  0.27377347  1.0
  Se  Se2  1  0.75000000  0.25000000  -0.00000000  1.0
  Se  Se3  1  0.25000000  0.75000000  -0.00000000  1.0
  Se  Se4  1  0.75000000  0.75000000  0.36842828  1.0
  Se  Se5  1  0.25000000  0.25000000  0.63157172  1.0

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