SrNdB4Rh5

High-Entropy Materials HEA

MP-ID: mp-3252582 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

SrNdB4Rh5

MP-ID

mp-3252582

Elements

Sites

Density

8.4501

g/cm³

Volume

155.17

Å³

Cell a

7.5327

Cell b

6.2901

Cell c

5.6901

α Angle

77.74

β Angle

54.69

γ Angle

47.58

Space Group

Fmm2

Point Group

mm2

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
15.67	5.6538	8.6	(1,1,0)
17.82	4.9776	12.4	(1,0,1)
20.01	4.4367	1.8	(0,0,1)
20.01	4.4367	1.8	(0,1,0)
20.01	4.4366	1.8	(1,1,1)
20.01	4.4366	1.8	(1,0,0)
23.82	3.7360	3.4	(0,1,-1)
23.82	3.7360	3.4	(2,1,1)
30.09	2.9700	27.2	(1,2,0)
30.09	2.9700	27.2	(1,1,-1)
30.09	2.9699	27.2	(2,2,1)
30.09	2.9699	27.2	(2,1,0)
31.65	2.8269	21.4	(2,2,0)
32.47	2.7574	1.3	(1,0,2)
32.47	2.7574	1.3	(1,-1,1)
32.47	2.7574	1.3	(2,1,2)
32.47	2.7574	1.3	(2,0,1)
36.09	2.4888	100.0	(2,0,2)
36.25	2.4780	1.1	(1,2,1)
36.25	2.4780	1.1	(1,0,-1)
36.55	2.4582	45.8	(1,2,-1)
36.56	2.4581	45.8	(3,2,1)
37.28	2.4117	92.4	(1,1,2)
37.28	2.4117	92.4	(1,-1,0)

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Energy Properties

Formation Energy/atom

-0.70332

eV/atom

Energy/atom

-18.39698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3970

eV/atom

Volume/atom

14.11

Å³

c/a Ratio

0.7554

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

Rh · 0.455

Element Family

4d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

1.0812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4502

smaller = more stable mixing

VEC

5.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.628

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252582

Reference Citation

The crystal structure and related material properties of SrNdB4Rh5 were obtained from the Materials Project database (MP-ID: mp-3252582, 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

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Raw CIF Data

# generated using pymatgen
data_SrNdB4Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53266089
_cell_length_b   6.29012961
_cell_length_c   5.69012656
_cell_angle_alpha   77.74002604
_cell_angle_beta   54.68618242
_cell_angle_gamma   47.57499634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNdB4Rh5
_chemical_formula_sum   'Sr1 Nd1 B4 Rh5'
_cell_volume   155.17275604
_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
  Sr  Sr0  1  0.14443715  0.14441432  0.85557926  1.0
  Nd  Nd1  1  0.85751138  0.85753795  0.14249149  1.0
  B  B2  1  0.79145476  0.46678212  0.53321389  1.0
  B  B3  1  0.20796958  0.53369514  0.46631351  1.0
  B  B4  1  0.53369813  0.20797576  0.79203441  1.0
  B  B5  1  0.46678334  0.79145345  0.20854506  1.0
  Rh  Rh6  1  0.49757647  0.49757296  0.50241449  1.0
  Rh  Rh7  1  0.50015802  0.50016549  0.99982717  1.0
  Rh  Rh8  1  0.00015749  0.00016527  0.49982595  1.0
  Rh  Rh9  1  0.75012976  0.75011576  0.74987409  1.0
  Rh  Rh10  1  0.25012493  0.25012278  0.24987968  1.0

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