Sm(BRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978771 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Sm(BRu)2

MP-ID

mp-978771

Elements

Sites

Density

8.5107

g/cm³

Volume

145.99

Å³

Cell a

5.5772

Cell b

5.5772

Cell c

5.9247

α Angle

108.95

β Angle

108.95

γ Angle

108.07

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
26.76	3.3313	16.9	(1,-1,1)
32.01	2.7963	99.0	(1,0,1)
32.81	2.7295	16.4	(1,1,0)
33.81	2.6511	100.0	(2,0,-1)
39.95	2.2570	33.4	(2,-2,0)
43.00	2.1033	49.4	(2,-1,1)
49.24	1.8506	14.5	(1,0,2)
50.52	1.8066	1.6	(2,0,1)
51.21	1.7838	26.3	(2,1,0)
52.62	1.7394	6.6	(3,-1,0)
56.16	1.6378	13.2	(2,2,-2)
57.57	1.6009	10.6	(2,-1,2)
59.35	1.5571	18.7	(3,0,0)
59.82	1.5461	8.8	(1,-1,3)
60.13	1.5387	15.5	(3,-2,1)
63.24	1.4705	8.8	(1,1,2)
63.27	1.4698	3.3	(3,1,-1)
64.45	1.4458	6.4	(2,1,1)
64.77	1.4393	2.1	(3,-3,1)
68.64	1.3673	14.1	(4,-2,-1)
71.12	1.3256	11.9	(4,0,-2)
71.66	1.3170	5.5	(3,0,1)
72.37	1.3058	4.3	(3,-2,2)
73.95	1.2817	8.3	(4,-1,0)

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Energy Properties

Formation Energy/atom

-0.60465

eV/atom

Energy/atom

-19.65959

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6596

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

1.0623

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

2.5494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.813%

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

-7.745

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)

aaadncgl aaadsndd aaaemtni aaaeuadv aaafxdhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978771

Reference Citation

The crystal structure and related material properties of Sm(BRu)2 were obtained from the Materials Project database (MP-ID: mp-978771, 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(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57721618
_cell_length_b   5.57721618
_cell_length_c   5.92468973
_cell_angle_alpha   108.94827508
_cell_angle_beta   108.94827508
_cell_angle_gamma   108.06587160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(BRu)2
_chemical_formula_sum   'Sm2 B4 Ru4'
_cell_volume   145.99136451
_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  0.25000000  0.75000000  0.49999900  1.0
  B  B2  1  0.68501354  0.31498646  -0.00000000  1.0
  B  B3  1  0.31498646  0.68501354  -0.00000000  1.0
  B  B4  1  0.93502801  0.06497199  0.49999900  1.0
  B  B5  1  0.56497299  0.43502801  0.49999900  1.0
  Ru  Ru6  1  0.61261666  0.11261666  0.22523132  1.0
  Ru  Ru7  1  0.63736026  0.63736026  0.27472152  1.0
  Ru  Ru8  1  0.36263974  0.36263974  0.72527948  1.0
  Ru  Ru9  1  0.88738334  0.38738334  0.77476668  1.0

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