Sm(BOs)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978678 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Sm(BOs)2

MP-ID

mp-978678

Elements

Sites

Density

12.3065

g/cm³

Volume

149.08

Å³

Cell a

5.6080

Cell b

5.6080

Cell c

5.9750

α Angle

109.22

β Angle

109.22

γ Angle

107.37

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
18.83	4.7118	15.3	(1,0,0)
26.67	3.3426	4.2	(1,-1,1)
31.78	2.8160	93.7	(1,0,1)
32.43	2.7608	4.8	(1,1,0)
33.49	2.6760	100.0	(2,0,-1)
33.90	2.6446	2.2	(2,-1,0)
36.17	2.4835	5.5	(0,0,2)
39.90	2.2594	32.5	(2,-2,0)
42.80	2.1127	45.5	(2,-1,1)
43.04	2.1017	1.9	(2,1,-1)
48.90	1.8626	10.9	(1,0,2)
50.11	1.8204	11.6	(2,0,1)
50.61	1.8035	25.9	(2,1,0)
52.32	1.7485	1.8	(3,-1,0)
53.33	1.7179	1.2	(3,-2,0)
54.94	1.6713	4.0	(2,-2,2)
55.33	1.6605	13.3	(2,2,-2)
57.25	1.6092	7.7	(2,-1,2)
58.79	1.5706	17.9	(3,0,0)
59.46	1.5546	7.3	(1,-1,3)
59.94	1.5432	15.2	(3,-2,1)
62.70	1.4818	7.1	(1,1,2)
63.78	1.4593	4.9	(2,1,1)
67.90	1.3804	1.9	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.45151

eV/atom

Energy/atom

-8.55793

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6265

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

1.0655

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

3.2453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.794%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3867

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

B-rich Multi-Component

Matrix Element

B · 0.400

Related Tasks

Related computation task IDs (5)

aaadndtl aaadsrio aaaembfq aaaeucgw aaafivwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978678

Reference Citation

The crystal structure and related material properties of Sm(BOs)2 were obtained from the Materials Project database (MP-ID: mp-978678, 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_Sm(BOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60796337
_cell_length_b   5.60796337
_cell_length_c   5.97502239
_cell_angle_alpha   109.21697377
_cell_angle_beta   109.21697377
_cell_angle_gamma   107.37472638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(BOs)2
_chemical_formula_sum   'Sm2 B4 Os4'
_cell_volume   149.08359024
_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  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.25000100  0.75000100  0.50000100  1.0
  B  B2  1  0.68728139  0.31271761  0.00000000  1.0
  B  B3  1  0.31271761  0.68728139  0.00000000  1.0
  B  B4  1  0.93727978  0.06272222  0.50000100  1.0
  B  B5  1  0.56272222  0.43727978  0.50000100  1.0
  Os  Os6  1  0.61235633  0.11235633  0.22471367  1.0
  Os  Os7  1  0.63764136  0.63764136  0.27528573  1.0
  Os  Os8  1  0.36235764  0.36235764  0.72471427  1.0
  Os  Os9  1  0.88764467  0.38764467  0.77528633  1.0

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