Sm2(ReB2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-979418 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Sm2(ReB2)3

MP-ID

mp-979418

Elements

Sites

Density

11.3583

g/cm³

Volume

270.23

Å³

Cell a

6.2651

Cell b

6.2651

Cell c

7.5565

α Angle

89.43

β Angle

89.43

γ Angle

114.32

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
15.52	5.7083	4.4	(1,0,0)
16.84	5.2640	3.5	(1,-1,0)
20.56	4.3191	10.4	(1,-1,1)
23.55	3.7776	6.5	(0,0,2)
28.54	3.1280	82.6	(1,0,-2)
29.10	3.0691	1.7	(1,-1,2)
30.93	2.8908	6.6	(2,-1,1)
31.12	2.8736	11.9	(2,-1,-1)
31.34	2.8541	20.1	(2,0,0)
33.39	2.6838	100.0	(2,0,1)
33.74	2.6564	3.7	(2,0,-1)
34.06	2.6320	17.8	(2,-2,0)
35.20	2.5494	3.9	(1,1,2)
35.88	2.5029	7.0	(1,1,-2)
36.14	2.4855	50.5	(2,-2,1)
37.24	2.4147	8.2	(2,-1,2)
37.56	2.3947	16.5	(2,-1,-2)
38.86	2.3175	35.5	(1,0,3)
39.27	2.2944	13.8	(2,0,2)
39.67	2.2718	6.0	(1,-1,3)
40.76	2.2139	5.7	(2,1,0)
42.77	2.1143	26.3	(2,1,-1)
45.07	2.0117	1.5	(3,-1,1)
45.08	2.0112	2.1	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.54889

eV/atom

Energy/atom

-24.25578

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2558

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

1.2061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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 · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.545

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

3.4545

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3231

smaller = more stable mixing

VEC

4.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.913

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

Interstitial Alloy

Matrix Element

B · 0.545

Related Tasks

Related computation task IDs (5)

aaadnniu aaadqzkw aaaerujy aaafrwvz aaafzynf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979418

Reference Citation

The crystal structure and related material properties of Sm2(ReB2)3 were obtained from the Materials Project database (MP-ID: mp-979418, 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_Sm2(ReB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26513081
_cell_length_b   6.26513081
_cell_length_c   7.55647636
_cell_angle_alpha   89.42583624
_cell_angle_beta   89.42583624
_cell_angle_gamma   114.32410280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2(ReB2)3
_chemical_formula_sum   'Sm4 Re6 B12'
_cell_volume   270.22995847
_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  0.44263848  0.09606577  0.17550727  1.0
  Sm  Sm1  1  0.90393423  0.55736152  0.32449273  1.0
  Sm  Sm2  1  0.55736152  0.90393423  0.82449273  1.0
  Sm  Sm3  1  0.09606577  0.44263848  0.67550727  1.0
  Re  Re4  1  0.80581095  0.98978488  0.41209996  1.0
  Re  Re5  1  0.01021512  0.19418905  0.08790004  1.0
  Re  Re6  1  0.19418905  0.01021512  0.58790004  1.0
  Re  Re7  1  0.98978488  0.80581095  0.91209996  1.0
  Re  Re8  1  0.41472738  0.58527262  0.25000000  1.0
  Re  Re9  1  0.58527262  0.41472738  0.75000000  1.0
  B  B10  1  0.15098112  0.24470611  0.36864045  1.0
  B  B11  1  0.75529389  0.84901888  0.13135955  1.0
  B  B12  1  0.84901888  0.75529389  0.63135955  1.0
  B  B13  1  0.24470611  0.15098112  0.86864045  1.0
  B  B14  1  0.15909627  0.58622320  0.02045543  1.0
  B  B15  1  0.41377680  0.84090373  0.47954457  1.0
  B  B16  1  0.84090373  0.41377680  0.97954457  1.0
  B  B17  1  0.58622320  0.15909627  0.52045543  1.0
  B  B18  1  0.34956983  0.44137990  0.96585736  1.0
  B  B19  1  0.55862010  0.65043017  0.53414264  1.0
  B  B20  1  0.65043017  0.55862010  0.03414264  1.0
  B  B21  1  0.44137990  0.34956983  0.46585736  1.0

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