SmBr

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972742 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

SmBr

MP-ID

mp-972742

Elements

Sites

Density

7.1116

g/cm³

Volume

53.77

Å³

Cell a

3.6810

Cell b

3.6810

Cell c

4.5818

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 22)

2θ	d (Å)	I	hkl
19.37	4.5818	11.0	(0,0,0,1)
27.99	3.1879	51.9	(1,0,-1,0)
34.27	2.6168	50.0	(1,-1,0,1)
34.27	2.6168	100.0	(1,0,-1,1)
39.33	2.2909	22.1	(0,0,0,2)
48.96	1.8604	22.3	(1,0,-1,2)
49.53	1.8405	22.7	(2,-1,-1,0)
49.53	1.8405	11.4	(1,1,-2,0)
53.67	1.7079	4.8	(2,-1,-1,1)
57.85	1.5939	2.3	(2,-2,0,0)
57.85	1.5939	4.5	(2,0,-2,0)
61.61	1.5054	27.2	(2,0,-2,1)
65.00	1.4348	20.0	(2,-1,-1,2)
65.00	1.4348	10.0	(1,1,-2,2)
68.07	1.3774	20.2	(1,0,-1,3)
72.20	1.3084	7.0	(2,0,-2,2)
79.56	1.2049	3.6	(3,-1,-2,0)
79.56	1.2049	1.8	(2,1,-3,0)
82.84	1.1653	7.9	(3,-2,-1,1)
82.84	1.1653	15.9	(3,-1,-2,1)
84.60	1.1455	2.5	(0,0,0,4)
88.71	1.1028	10.3	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-1.40973

eV/atom

Energy/atom

-4.58750

eV/atom

Energy above Hull

0.1209

eV/atom

Uncorrected Energy

-4.3205

eV/atom

Volume/atom

26.88

Å³

c/a Ratio

1.2447

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

46.102

GPa

G_VRH

32.427

GPa

Young's Modulus E

78.805

GPa

Poisson Ratio ν

0.215

Pugh Ratio K/G

1.422

Vickers Hardness Est.

7.142

GPa

Ductility

Ductile

Anisotropy

0.067

Lame λ

24.484

GPa

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

0.464

Family

Binary Alloy

Matrix Element

Sm · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0670

Homogeneous Poisson ν

0.2150

Homogeneity

0.2150

Related Tasks

Related computation task IDs (5)

aaadnret aaadrjei aaaegbrq aaaesaaj aaafckxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972742

Reference Citation

The crystal structure and related material properties of SmBr were obtained from the Materials Project database (MP-ID: mp-972742, 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_SmBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68104433
_cell_length_b   3.68104433
_cell_length_c   4.58181000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmBr
_chemical_formula_sum   'Sm1 Br1'
_cell_volume   53.76625371
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.33333300  0.66666700  0.50000000  1.0

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