Sc8Re(B8Ru)3

高熵材料 HEA

MP-ID: mp-3293371 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc8Re(B8Ru)3

MP-ID

mp-3293371

Elements

Sites

Density

5.3168

g/cm³

Volume

346.22

Å³

Cell a

3.4947

Cell b

8.8625

Cell c

11.1785

α Angle

90.09

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
7.91	11.1785	19.2	(0,0,1)
9.98	8.8624	11.8	(0,1,0)
12.74	6.9502	22.2	(0,1,-1)
12.76	6.9392	7.0	(0,1,1)
15.86	5.5893	48.2	(0,0,2)
18.76	4.7311	22.5	(0,1,-2)
18.78	4.7241	33.5	(0,1,2)
20.04	4.4312	4.0	(0,2,0)
21.56	4.1217	33.8	(0,2,-1)
21.58	4.1171	34.7	(0,2,1)
23.88	3.7262	1.5	(0,0,3)
25.49	3.4947	100.0	(1,0,0)
25.63	3.4751	1.2	(0,2,-2)
25.68	3.4696	1.4	(0,2,2)
25.92	3.4369	10.8	(0,1,-3)
25.95	3.4329	8.6	(0,1,3)
26.73	3.3355	2.8	(1,0,1)
27.43	3.2511	2.6	(1,1,0)
28.59	3.1222	7.2	(1,1,-1)
28.60	3.1212	2.3	(1,1,1)
30.16	2.9632	16.7	(1,0,2)
31.31	2.8573	14.7	(0,3,-1)
31.33	2.8550	20.7	(0,3,1)
31.34	2.8542	11.8	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.81503

eV/atom

Energy/atom

-11.82016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8202

eV/atom

Volume/atom

9.62

Å³

c/a Ratio

3.1987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

0.5955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2922

smaller = more stable mixing

VEC

3.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.037

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293371

Reference Citation

The crystal structure and related material properties of Sc8Re(B8Ru)3 were obtained from the Materials Project database (MP-ID: mp-3293371, 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_Sc8Re(B8Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49469932
_cell_length_b   8.86244666
_cell_length_c   11.17853265
_cell_angle_alpha   90.09339356
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Re(B8Ru)3
_chemical_formula_sum   'Sc8 Re1 B24 Ru3'
_cell_volume   346.21642890
_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  0.31925137  0.41556058  1.0
  Sc  Sc1  1  0.00000000  0.68432374  0.58853466  1.0
  Sc  Sc2  1  0.00000000  0.81926105  0.08280565  1.0
  Sc  Sc3  1  0.00000000  0.17826566  0.91347828  1.0
  Sc  Sc4  1  0.00000000  0.94363318  0.37195374  1.0
  Sc  Sc5  1  0.00000000  0.05606982  0.62736066  1.0
  Sc  Sc6  1  0.00000000  0.44288314  0.12782158  1.0
  Sc  Sc7  1  0.00000000  0.55603197  0.87282436  1.0
  Re  Re8  1  0.00000000  0.86190010  0.82046749  1.0
  B  B9  1  0.50000000  0.55377674  0.43519726  1.0
  B  B10  1  0.50000000  0.44658387  0.56498107  1.0
  B  B11  1  0.50000000  0.05354262  0.06582410  1.0
  B  B12  1  0.50000000  0.94752192  0.93554692  1.0
  B  B13  1  0.50000000  0.75159701  0.42107169  1.0
  B  B14  1  0.50000000  0.24880212  0.57844593  1.0
  B  B15  1  0.50000000  0.25099533  0.07911966  1.0
  B  B16  1  0.50000000  0.74769720  0.92137287  1.0
  B  B17  1  0.50000000  0.79310004  0.26390538  1.0
  B  B18  1  0.50000000  0.20695887  0.73482641  1.0
  B  B19  1  0.50000000  0.29352026  0.23613888  1.0
  B  B20  1  0.50000000  0.70544308  0.76388848  1.0
  B  B21  1  0.50000000  0.62948317  0.18269062  1.0
  B  B22  1  0.50000000  0.36995350  0.81694689  1.0
  B  B23  1  0.50000000  0.12998649  0.31734787  1.0
  B  B24  1  0.50000000  0.87052257  0.68240710  1.0
  B  B25  1  0.50000000  0.97977531  0.21274620  1.0
  B  B26  1  0.50000000  0.02183377  0.78716694  1.0
  B  B27  1  0.50000000  0.47969040  0.28780790  1.0
  B  B28  1  0.50000000  0.51995667  0.71245140  1.0
  B  B29  1  0.50000000  0.60045153  0.02842307  1.0
  B  B30  1  0.50000000  0.39716485  0.97214736  1.0
  B  B31  1  0.50000000  0.10250897  0.47147043  1.0
  B  B32  1  0.50000000  0.89867729  0.52725524  1.0
  Ru  Ru33  1  0.00000000  0.63839721  0.32025585  1.0
  Ru  Ru34  1  0.00000000  0.36155084  0.67938013  1.0
  Ru  Ru35  1  0.00000000  0.13888834  0.18037638  1.0

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