Sc8Re3B24Ir

高熵材料 HEA

MP-ID: mp-3293269 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc8Re3B24Ir

MP-ID

mp-3293269

Elements

Sites

Density

6.4992

g/cm³

Volume

350.02

Å³

Cell a

3.5180

Cell b

8.8866

Cell c

11.1960

α Angle

90.12

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
12.71	6.9675	13.8	(0,1,-1)
12.73	6.9535	13.0	(0,1,1)
15.83	5.5980	61.0	(0,0,2)
18.72	4.7410	36.5	(0,1,-2)
18.75	4.7321	35.1	(0,1,2)
19.98	4.4433	2.0	(0,2,0)
21.50	4.1329	51.6	(0,2,-1)
21.53	4.1270	49.7	(0,2,1)
25.32	3.5180	100.0	(1,0,0)
25.87	3.4434	15.0	(0,1,-3)
25.91	3.4383	14.4	(0,1,3)
28.42	3.1404	4.6	(1,1,-1)
28.43	3.1391	4.3	(1,1,1)
30.00	2.9786	23.6	(1,0,2)
31.22	2.8651	14.9	(0,3,-1)
31.25	2.8622	13.6	(0,3,1)
31.27	2.8606	9.0	(0,2,-3)
31.33	2.8548	8.6	(0,2,3)
31.67	2.8252	17.2	(1,1,-2)
31.69	2.8233	16.5	(1,1,2)
31.98	2.7990	9.7	(0,0,4)
32.46	2.7582	1.6	(1,2,0)
33.45	2.6789	30.1	(1,2,-1)
33.47	2.6773	29.1	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.78693

eV/atom

Energy/atom

-14.03948

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0395

eV/atom

Volume/atom

9.72

Å³

c/a Ratio

3.1825

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

0.6089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.656%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2829

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.033

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293269

Reference Citation

The crystal structure and related material properties of Sc8Re3B24Ir were obtained from the Materials Project database (MP-ID: mp-3293269, 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_Sc8Re3B24Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51799773
_cell_length_b   8.88656562
_cell_length_c   11.19598693
_cell_angle_alpha   90.11837062
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Re3B24Ir
_chemical_formula_sum   'Sc8 Re3 B24 Ir1'
_cell_volume   350.01847119
_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  0.50000000  0.31327504  0.41602378  1.0
  Sc  Sc1  1  0.50000000  0.68123078  0.59259131  1.0
  Sc  Sc2  1  0.50000000  0.17883484  0.91225304  1.0
  Sc  Sc3  1  0.50000000  0.82645272  0.07933152  1.0
  Sc  Sc4  1  0.50000000  0.44126349  0.12691703  1.0
  Sc  Sc5  1  0.50000000  0.55639181  0.87184310  1.0
  Sc  Sc6  1  0.50000000  0.05569942  0.62819336  1.0
  Sc  Sc7  1  0.50000000  0.94518463  0.37176360  1.0
  Re  Re8  1  0.50000000  0.13870324  0.18057926  1.0
  Re  Re9  1  0.50000000  0.86148364  0.82032395  1.0
  Re  Re10  1  0.50000000  0.36190327  0.67833457  1.0
  B  B11  1  0.00000000  0.09850708  0.47245163  1.0
  B  B12  1  0.00000000  0.89850696  0.52747047  1.0
  B  B13  1  0.00000000  0.40086011  0.97281140  1.0
  B  B14  1  0.00000000  0.60052570  0.02812132  1.0
  B  B15  1  0.00000000  0.12972175  0.31784891  1.0
  B  B16  1  0.00000000  0.87004676  0.68281929  1.0
  B  B17  1  0.00000000  0.37085097  0.81693579  1.0
  B  B18  1  0.00000000  0.63047609  0.18187356  1.0
  B  B19  1  0.00000000  0.05293518  0.06508591  1.0
  B  B20  1  0.00000000  0.94757180  0.93442930  1.0
  B  B21  1  0.00000000  0.44699098  0.56461739  1.0
  B  B22  1  0.00000000  0.55374799  0.43543664  1.0
  B  B23  1  0.00000000  0.47990072  0.28759365  1.0
  B  B24  1  0.00000000  0.52124221  0.71246191  1.0
  B  B25  1  0.00000000  0.02112174  0.78696381  1.0
  B  B26  1  0.00000000  0.97892173  0.21248536  1.0
  B  B27  1  0.00000000  0.25251206  0.07895623  1.0
  B  B28  1  0.00000000  0.74804784  0.92109635  1.0
  B  B29  1  0.00000000  0.24700385  0.57901449  1.0
  B  B30  1  0.00000000  0.75197282  0.42200582  1.0
  B  B31  1  0.00000000  0.29464159  0.23679922  1.0
  B  B32  1  0.00000000  0.70561808  0.76452568  1.0
  B  B33  1  0.00000000  0.20586037  0.73541572  1.0
  B  B34  1  0.00000000  0.79357953  0.26410171  1.0
  Ir  Ir35  1  0.50000000  0.63841321  0.32052189  1.0

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