Sm(CrB3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079198 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sm(CrB3)2

MP-ID

mp-1079198

Elements

Sites

Density

6.3484

g/cm³

Volume

83.50

Å³

Cell a

5.5013

Cell b

5.5013

Cell c

5.5013

α Angle

147.48

β Angle

107.20

γ Angle

82.01

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
17.28	5.1323	48.8	(1,0,0)
21.40	4.1515	27.6	(1,1,-1)
27.32	3.2646	77.7	(1,-1,1)
30.96	2.8881	77.1	(0,1,0)
32.13	2.7860	6.2	(0,0,1)
34.97	2.5662	29.2	(2,0,0)
35.22	2.5482	99.7	(2,1,-1)
38.93	2.3133	95.7	(1,1,0)
41.76	2.1631	100.0	(1,0,1)
42.96	2.1053	10.5	(2,-1,1)
43.60	2.0757	4.0	(2,2,-2)
43.98	2.0588	2.9	(1,2,-1)
52.22	1.7516	2.3	(3,1,-1)
53.57	1.7108	31.9	(3,0,0)
55.18	1.6645	48.9	(2,2,-1)
56.30	1.6340	27.6	(2,0,1)
56.37	1.6323	14.6	(2,-2,2)
57.24	1.6093	6.2	(3,2,-2)
60.07	1.5402	14.5	(1,-1,-1)
60.99	1.5191	2.3	(3,-1,1)
63.01	1.4752	4.4	(0,1,1)
63.66	1.4617	4.6	(2,3,-2)
64.53	1.4441	3.2	(0,2,0)
65.71	1.4210	23.3	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.52860

eV/atom

Energy/atom

-12.07946

eV/atom

Energy above Hull

0.0181

eV/atom

Uncorrected Energy

-12.0795

eV/atom

Volume/atom

9.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8079

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.5239

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2888

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadmjtk aaadsqjl aaaeloue aaaeqtog aaafwxkm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079198

Reference Citation

The crystal structure and related material properties of Sm(CrB3)2 were obtained from the Materials Project database (MP-ID: mp-1079198, 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(CrB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50128585
_cell_length_b   5.50128585
_cell_length_c   5.50128585
_cell_angle_alpha   147.48219885
_cell_angle_beta   107.20037178
_cell_angle_gamma   82.01356074
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(CrB3)2
_chemical_formula_sum   'Sm1 Cr2 B6'
_cell_volume   83.49710148
_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  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.84530035  0.84530035  0.00000000  1.0
  Cr  Cr2  1  0.15469965  0.15469965  -0.00000000  1.0
  B  B3  1  0.86092729  0.50000000  0.36092729  1.0
  B  B4  1  0.13907271  0.50000000  0.63907271  1.0
  B  B5  1  0.96126336  0.69714300  0.26412037  1.0
  B  B6  1  0.56697637  0.30285600  0.26412037  1.0
  B  B7  1  0.43302363  0.69714300  0.73587963  1.0
  B  B8  1  0.03873664  0.30285600  0.73587963  1.0

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