Sm(BRh)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978569 · Space group: P4_2/nmc (#137)

Materials Project API

Basic Information

Formula

Sm(BRh)4

MP-ID

mp-978569

Elements

Sites

Density

9.4664

g/cm³

Volume

212.33

Å³

Cell a

5.3310

Cell b

5.3310

Cell c

7.4712

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/nmc

Point Group

4/mmm

Crystal System

Tetragonal

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
23.60	3.7696	21.5	(1,1,0)
29.19	3.0593	44.7	(1,0,2)
33.62	2.6655	11.8	(2,0,0)
33.78	2.6534	22.2	(1,1,2)
35.77	2.5105	79.2	(2,0,1)
39.68	2.2713	100.0	(2,1,1)
39.96	2.2563	73.4	(1,0,3)
41.62	2.1698	11.5	(2,0,2)
45.11	2.0097	35.4	(2,1,2)
48.29	1.8848	14.0	(2,2,0)
48.75	1.8678	5.0	(0,0,4)
50.13	1.8197	8.4	(2,0,3)
51.87	1.7627	2.0	(1,0,4)
53.19	1.7222	1.4	(2,1,3)
54.43	1.6858	5.6	(3,1,0)
54.53	1.6827	15.6	(2,2,2)
54.86	1.6736	5.8	(1,1,4)
57.43	1.6047	8.9	(3,0,2)
60.23	1.5366	7.9	(3,1,2)
60.53	1.5296	3.7	(2,0,4)
63.25	1.4703	2.9	(2,1,4)
64.22	1.4504	22.7	(3,2,1)
64.41	1.4465	18.7	(3,0,3)
64.80	1.4388	5.0	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.56062

eV/atom

Energy/atom

-7.32655

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9189

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.4015

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 · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

1.5863

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3311

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.064

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

B-rich Multi-Component

Matrix Element

B · 0.444

Related Tasks

Related computation task IDs (5)

aaadnhen aaadralv aaaemuzg aaaetwmb aaafsfxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978569

Reference Citation

The crystal structure and related material properties of Sm(BRh)4 were obtained from the Materials Project database (MP-ID: mp-978569, 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(BRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33100619
_cell_length_b   5.33100619
_cell_length_c   7.47122193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(BRh)4
_chemical_formula_sum   'Sm2 B8 Rh8'
_cell_volume   212.32934047
_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  0.74999900  0.25000000  0.25000000  1.0
  Sm  Sm1  1  0.25000000  0.74999900  0.75000000  1.0
  B  B2  1  0.25000000  0.08006639  0.09880035  1.0
  B  B3  1  0.25000000  0.41993161  0.09880035  1.0
  B  B4  1  0.58006739  0.74999900  0.40119965  1.0
  B  B5  1  0.91993261  0.74999900  0.40119965  1.0
  B  B6  1  0.08006639  0.25000000  0.59879935  1.0
  B  B7  1  0.41993161  0.25000000  0.59879935  1.0
  B  B8  1  0.74999900  0.58006739  0.90119965  1.0
  B  B9  1  0.74999900  0.91993261  0.90119965  1.0
  Rh  Rh10  1  0.00152135  0.74999900  0.10566145  1.0
  Rh  Rh11  1  0.49847865  0.74999900  0.10566145  1.0
  Rh  Rh12  1  0.25000000  0.99847965  0.39433855  1.0
  Rh  Rh13  1  0.25000000  0.50152035  0.39433855  1.0
  Rh  Rh14  1  0.74999900  0.00152135  0.60566145  1.0
  Rh  Rh15  1  0.74999900  0.49847865  0.60566145  1.0
  Rh  Rh16  1  0.99847965  0.25000000  0.89433855  1.0
  Rh  Rh17  1  0.50152035  0.25000000  0.89433855  1.0

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