Sc8Cr(B8Rh)3

High-Entropy Materials HEA

MP-ID: mp-3294997 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc8Cr(B8Rh)3

MP-ID

mp-3294997

Elements

Sites

Density

4.7480

g/cm³

Volume

342.68

Å³

Cell a

3.4433

Cell b

8.8910

Cell c

11.1936

α Angle

89.90

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
7.90	11.1936	11.6	(0,0,1)
9.95	8.8910	7.0	(0,1,0)
12.73	6.9561	15.2	(0,1,-1)
15.83	5.5968	35.6	(0,0,2)
18.72	4.7402	27.2	(0,1,2)
18.75	4.7328	14.3	(0,1,-2)
19.97	4.4455	3.0	(0,2,0)
21.49	4.1341	24.8	(0,2,1)
21.52	4.1291	21.6	(0,2,-1)
23.85	3.7312	1.5	(0,0,3)
25.57	3.4840	1.2	(0,2,2)
25.61	3.4781	1.2	(0,2,-2)
25.88	3.4433	100.0	(1,0,0)
25.88	3.4427	4.9	(0,1,3)
25.91	3.4384	7.5	(0,1,-3)
27.09	3.2911	1.6	(1,0,1)
27.78	3.2109	1.4	(1,1,0)
28.93	3.0859	4.7	(1,1,-1)
30.48	2.9327	10.6	(1,0,2)
31.21	2.8662	24.6	(0,3,1)
31.23	2.8637	17.4	(0,3,-1)
31.27	2.8604	16.9	(0,2,3)
31.33	2.8555	14.2	(0,2,-3)
31.98	2.7984	18.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.78147

eV/atom

Energy/atom

-10.64209

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6421

eV/atom

Volume/atom

9.52

Å³

c/a Ratio

3.2509

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4878

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004340

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

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

0.5209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3025

smaller = more stable mixing

VEC

3.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294997

Reference Citation

The crystal structure and related material properties of Sc8Cr(B8Rh)3 were obtained from the Materials Project database (MP-ID: mp-3294997, 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_Sc8Cr(B8Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44325030
_cell_length_b   8.89100641
_cell_length_c   11.19361938
_cell_angle_alpha   89.90015953
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Cr(B8Rh)3
_chemical_formula_sum   'Sc8 Cr1 B24 Rh3'
_cell_volume   342.68050124
_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
  Sc  Sc0  1  0.00000000  0.81812518  0.08502565  1.0
  Sc  Sc1  1  0.00000000  0.18580769  0.91070966  1.0
  Sc  Sc2  1  0.00000000  0.31837208  0.41888503  1.0
  Sc  Sc3  1  0.00000000  0.67749433  0.58700443  1.0
  Sc  Sc4  1  0.00000000  0.44402083  0.12638347  1.0
  Sc  Sc5  1  0.00000000  0.55307720  0.87226785  1.0
  Sc  Sc6  1  0.00000000  0.94352073  0.37381176  1.0
  Sc  Sc7  1  0.00000000  0.05826470  0.62582688  1.0
  Cr  Cr8  1  0.00000000  0.36075238  0.68007765  1.0
  B  B9  1  0.50000000  0.05402004  0.06357722  1.0
  B  B10  1  0.50000000  0.94708553  0.93532047  1.0
  B  B11  1  0.50000000  0.55293823  0.43610778  1.0
  B  B12  1  0.50000000  0.44674578  0.56540274  1.0
  B  B13  1  0.50000000  0.25215762  0.07755015  1.0
  B  B14  1  0.50000000  0.74781782  0.92137385  1.0
  B  B15  1  0.50000000  0.75113195  0.42230055  1.0
  B  B16  1  0.50000000  0.24897326  0.57955291  1.0
  B  B17  1  0.50000000  0.29450365  0.23763630  1.0
  B  B18  1  0.50000000  0.70497810  0.76354787  1.0
  B  B19  1  0.50000000  0.79507596  0.26258170  1.0
  B  B20  1  0.50000000  0.20583302  0.73604948  1.0
  B  B21  1  0.50000000  0.13056184  0.31886599  1.0
  B  B22  1  0.50000000  0.86926854  0.68194258  1.0
  B  B23  1  0.50000000  0.63110248  0.18145326  1.0
  B  B24  1  0.50000000  0.36965044  0.81671258  1.0
  B  B25  1  0.50000000  0.47898237  0.28760585  1.0
  B  B26  1  0.50000000  0.52011158  0.71247581  1.0
  B  B27  1  0.50000000  0.97937052  0.21290591  1.0
  B  B28  1  0.50000000  0.02111740  0.78699157  1.0
  B  B29  1  0.50000000  0.10271085  0.47153009  1.0
  B  B30  1  0.50000000  0.89606862  0.52814636  1.0
  B  B31  1  0.50000000  0.60345140  0.02834679  1.0
  B  B32  1  0.50000000  0.39712737  0.97220013  1.0
  Rh  Rh33  1  0.00000000  0.13984800  0.17969165  1.0
  Rh  Rh34  1  0.00000000  0.86062840  0.82003433  1.0
  Rh  Rh35  1  0.00000000  0.63930210  0.32010468  1.0

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