Sc4MnB12Rh

高熵材料 HEA

MP-ID: mp-3293612 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Sc4MnB12Rh

MP-ID

mp-3293612

Elements

Sites

Density

4.6058

g/cm³

Volume

337.02

Å³

Cell a

8.8347

Cell b

11.1523

Cell c

3.4206

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
7.93	11.1523	34.0	(0,1,0)
12.78	6.9250	9.4	(1,1,0)
15.89	5.5761	29.3	(0,2,0)
18.82	4.7154	36.8	(1,2,0)
20.10	4.4173	8.6	(2,0,0)
21.64	4.1069	34.5	(2,1,0)
25.73	3.4625	5.9	(2,2,0)
26.00	3.4264	15.6	(1,3,0)
26.05	3.4206	100.0	(0,0,1)
27.27	3.2703	4.9	(0,1,1)
29.12	3.0669	2.9	(1,1,1)
30.66	2.9157	7.6	(0,2,1)
31.42	2.8473	44.1	(3,1,0)
31.45	2.8443	32.5	(2,3,0)
32.10	2.7881	20.2	(0,4,0)
32.33	2.7688	11.9	(1,2,1)
33.12	2.7046	5.4	(2,0,1)
33.71	2.6588	54.1	(1,4,0)
34.11	2.6284	12.1	(2,1,1)
34.44	2.6040	35.3	(3,2,0)
36.94	2.4334	5.5	(2,2,1)
37.14	2.4208	10.9	(1,3,1)
38.17	2.3577	1.7	(2,4,0)
39.02	2.3083	29.4	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.78369

eV/atom

Energy/atom

-10.37090

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.3709

eV/atom

Volume/atom

9.36

Å³

c/a Ratio

0.3872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

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

0.5100

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3034

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293612

Reference Citation

The crystal structure and related material properties of Sc4MnB12Rh were obtained from the Materials Project database (MP-ID: mp-3293612, 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_Sc4MnB12Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83467842
_cell_length_b   11.15224688
_cell_length_c   3.42063170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4MnB12Rh
_chemical_formula_sum   'Sc8 Mn2 B24 Rh2'
_cell_volume   337.02292047
_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  0.31914787  0.07536491  0.00000000  1.0
  Sc  Sc1  1  0.94385923  0.12522840  0.00000000  1.0
  Sc  Sc2  1  0.44385823  0.37477160  0.00000000  1.0
  Sc  Sc3  1  0.81914787  0.42463409  0.00000000  1.0
  Sc  Sc4  1  0.18064099  0.59450494  0.00000000  1.0
  Sc  Sc5  1  0.55659891  0.63082536  0.00000000  1.0
  Sc  Sc6  1  0.05659891  0.86917364  0.00000000  1.0
  Sc  Sc7  1  0.68064099  0.90549506  0.00000000  1.0
  Mn  Mn8  1  0.86076160  0.67993659  0.00000000  1.0
  Mn  Mn9  1  0.36076260  0.82006241  0.00000000  1.0
  B  B10  1  0.10292178  0.02721478  0.49999900  1.0
  B  B11  1  0.55301568  0.06307675  0.49999900  1.0
  B  B12  1  0.75152469  0.07637010  0.49999900  1.0
  B  B13  1  0.13081771  0.18034140  0.49999900  1.0
  B  B14  1  0.47944056  0.21264414  0.49999900  1.0
  B  B15  1  0.79377766  0.23691245  0.49999900  1.0
  B  B16  1  0.29377766  0.26308755  0.49999900  1.0
  B  B17  1  0.97943956  0.28735586  0.49999900  1.0
  B  B18  1  0.63081771  0.31965760  0.49999900  1.0
  B  B19  1  0.25152369  0.42363090  0.49999900  1.0
  B  B20  1  0.05301568  0.43692325  0.49999900  1.0
  B  B21  1  0.60292078  0.47278622  0.49999900  1.0
  B  B22  1  0.39711435  0.52901851  0.49999900  1.0
  B  B23  1  0.94587203  0.56738011  0.49999900  1.0
  B  B24  1  0.75017712  0.58185091  0.49999900  1.0
  B  B25  1  0.36994286  0.68521530  0.49999900  1.0
  B  B26  1  0.01842570  0.71215552  0.49999900  1.0
  B  B27  1  0.70736528  0.73539731  0.49999900  1.0
  B  B28  1  0.20736628  0.76460269  0.49999900  1.0
  B  B29  1  0.51842570  0.78784348  0.49999900  1.0
  B  B30  1  0.86994286  0.81478470  0.49999900  1.0
  B  B31  1  0.25017812  0.91814809  0.49999900  1.0
  B  B32  1  0.44587103  0.93261889  0.49999900  1.0
  B  B33  1  0.89711435  0.97098049  0.49999900  1.0
  Rh  Rh34  1  0.63859597  0.17969223  0.00000000  1.0
  Rh  Rh35  1  0.13859597  0.32030777  0.00000000  1.0

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