Sc4AlB12Rh

High-Entropy Materials HEA

MP-ID: mp-3292661 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Sc4AlB12Rh

MP-ID

mp-3292661

Elements

Sites

Density

4.2435

g/cm³

Volume

343.92

Å³

Cell a

3.4382

Cell b

8.9207

Cell c

11.2132

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
9.92	8.9207	76.3	(0,1,0)
12.68	6.9810	50.2	(0,1,1)
15.81	5.6066	48.7	(0,0,2)
18.69	4.7469	38.3	(0,1,2)
21.44	4.1445	25.9	(0,2,1)
25.52	3.4905	1.4	(0,2,2)
25.84	3.4474	4.1	(0,1,3)
25.91	3.4382	100.0	(1,0,0)
27.81	3.2082	14.8	(1,1,0)
28.95	3.0844	14.7	(1,1,1)
30.05	2.9736	2.5	(0,3,0)
30.50	2.9310	16.0	(1,0,2)
31.12	2.8742	61.8	(0,3,1)
31.22	2.8648	55.5	(0,2,3)
31.92	2.8033	33.2	(0,0,4)
32.15	2.7845	13.7	(1,1,2)
33.51	2.6744	52.2	(0,1,4)
33.88	2.6462	9.7	(1,2,1)
34.13	2.6270	34.2	(0,3,2)
36.69	2.4495	1.9	(1,2,2)
36.92	2.4344	1.7	(1,1,3)
37.91	2.3735	1.6	(0,2,4)
38.69	2.3270	30.3	(0,3,3)
40.09	2.2491	2.3	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.73900

eV/atom

Energy/atom

-9.88447

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.8845

eV/atom

Volume/atom

9.55

Å³

c/a Ratio

3.2614

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.5740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3002

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.762

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292661

Reference Citation

The crystal structure and related material properties of Sc4AlB12Rh were obtained from the Materials Project database (MP-ID: mp-3292661, 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_Sc4AlB12Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43818804
_cell_length_b   8.92071207
_cell_length_c   11.21320708
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4AlB12Rh
_chemical_formula_sum   'Sc8 Al2 B24 Rh2'
_cell_volume   343.92123346
_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
  Sc  Sc0  1  0.00000000  0.94334157  0.37247347  1.0
  Sc  Sc1  1  0.00000000  0.05374914  0.62843264  1.0
  Sc  Sc2  1  0.00000000  0.55665843  0.87247347  1.0
  Sc  Sc3  1  0.00000000  0.18033339  0.91383201  1.0
  Sc  Sc4  1  0.00000000  0.82390382  0.08634147  1.0
  Sc  Sc5  1  0.00000000  0.67609618  0.58634147  1.0
  Sc  Sc6  1  0.00000000  0.31966661  0.41383201  1.0
  Sc  Sc7  1  0.00000000  0.44625086  0.12843264  1.0
  Al  Al8  1  0.00000000  0.13955778  0.17907960  1.0
  Al  Al9  1  0.00000000  0.36044222  0.67907960  1.0
  B  B10  1  0.50000000  0.36802013  0.82009687  1.0
  B  B11  1  0.50000000  0.97865964  0.21247760  1.0
  B  B12  1  0.50000000  0.55224572  0.43532449  1.0
  B  B13  1  0.50000000  0.29746397  0.23771436  1.0
  B  B14  1  0.50000000  0.20253603  0.73771436  1.0
  B  B15  1  0.50000000  0.10241685  0.47221021  1.0
  B  B16  1  0.50000000  0.79612550  0.26210965  1.0
  B  B17  1  0.50000000  0.44813478  0.56349936  1.0
  B  B18  1  0.50000000  0.24641634  0.57772801  1.0
  B  B19  1  0.50000000  0.47960250  0.28867441  1.0
  B  B20  1  0.50000000  0.70387450  0.76210965  1.0
  B  B21  1  0.50000000  0.75212110  0.42104911  1.0
  B  B22  1  0.50000000  0.52134036  0.71247760  1.0
  B  B23  1  0.50000000  0.89872203  0.52754809  1.0
  B  B24  1  0.50000000  0.05186522  0.06349936  1.0
  B  B25  1  0.50000000  0.60127797  0.02754809  1.0
  B  B26  1  0.50000000  0.74787890  0.92104911  1.0
  B  B27  1  0.50000000  0.02039750  0.78867441  1.0
  B  B28  1  0.50000000  0.39758315  0.97221021  1.0
  B  B29  1  0.50000000  0.94775428  0.93532449  1.0
  B  B30  1  0.50000000  0.63256550  0.18196890  1.0
  B  B31  1  0.50000000  0.25358366  0.07772801  1.0
  B  B32  1  0.50000000  0.86743450  0.68196890  1.0
  B  B33  1  0.50000000  0.13197987  0.32009687  1.0
  Rh  Rh34  1  0.00000000  0.85850536  0.81943976  1.0
  Rh  Rh35  1  0.00000000  0.64149464  0.31943976  1.0

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