Sc9Be(ReO)3

高熵材料 HEA

MP-ID: mp-3295195 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Sc9Be(ReO)3

MP-ID

mp-3295195

Elements

Sites

Density

6.5247

g/cm³

Volume

519.30

Å³

Cell a

8.6264

Cell b

8.4160

Cell c

8.3301

α Angle

90.00

β Angle

90.00

γ Angle

120.83

Space Group

Cmcm

Point Group

mmm

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
11.95	7.4074	100.0	(1,-1,0)
12.25	7.2267	95.4	(0,1,0)
16.01	5.5354	3.2	(1,-1,1)
16.24	5.4588	32.7	(0,1,1)
21.12	4.2062	17.2	(1,-2,0)
23.70	3.7547	5.7	(1,-2,1)
23.70	3.7547	5.7	(1,1,1)
24.03	3.7037	2.4	(2,-2,0)
24.64	3.6133	14.4	(0,2,0)
24.67	3.6086	2.6	(0,1,2)
26.90	3.3149	13.7	(0,2,1)
29.82	2.9961	12.6	(2,-1,2)
32.32	2.7698	3.2	(2,-3,0)
32.32	2.7698	3.2	(2,1,0)
32.35	2.7677	7.5	(2,-2,2)
32.67	2.7409	10.2	(1,-3,0)
34.11	2.6283	1.3	(2,-3,1)
34.45	2.6036	3.7	(1,-3,1)
34.50	2.6000	2.0	(1,-1,3)
34.61	2.5920	12.2	(0,1,3)
36.39	2.4691	2.9	(3,-3,0)
36.39	2.4691	2.9	(3,0,0)
38.01	2.3673	34.2	(3,-3,1)
38.55	2.3352	68.8	(3,-2,2)

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Energy Properties

Formation Energy/atom

-1.34847

eV/atom

Energy/atom

-18.97808

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9781

eV/atom

Volume/atom

16.23

Å³

c/a Ratio

0.9657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3960

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.563

Element Family

3d-TM

Solute Fraction

0.438

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3505

J/mol·K

Ω Parameter

0.8259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7837

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.115

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8113

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295195

Reference Citation

The crystal structure and related material properties of Sc9Be(ReO)3 were obtained from the Materials Project database (MP-ID: mp-3295195, 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_Sc9Be(ReO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62639042
_cell_length_b   8.41596630
_cell_length_c   8.33008803
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.83060032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc9Be(ReO)3
_chemical_formula_sum   'Sc18 Be2 Re6 O6'
_cell_volume   519.29868725
_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  0.45750625  0.91501250  0.25000000  1.0
  Sc  Sc1  1  0.54249375  0.08498750  0.75000000  1.0
  Sc  Sc2  1  0.09075699  0.55330276  0.25000000  1.0
  Sc  Sc3  1  0.90924301  0.44669724  0.75000000  1.0
  Sc  Sc4  1  0.46254577  0.55330276  0.25000000  1.0
  Sc  Sc5  1  0.53745423  0.44669724  0.75000000  1.0
  Sc  Sc6  1  0.20283734  0.40567268  0.55806643  1.0
  Sc  Sc7  1  0.79716266  0.59432732  0.44193357  1.0
  Sc  Sc8  1  0.59149171  0.79777389  0.54657483  1.0
  Sc  Sc9  1  0.79716266  0.59432732  0.05806643  1.0
  Sc  Sc10  1  0.40850829  0.20222611  0.45342517  1.0
  Sc  Sc11  1  0.20283734  0.40567268  0.94193357  1.0
  Sc  Sc12  1  0.20628418  0.79777389  0.54657483  1.0
  Sc  Sc13  1  0.40850829  0.20222611  0.04657483  1.0
  Sc  Sc14  1  0.79371582  0.20222611  0.45342517  1.0
  Sc  Sc15  1  0.59149171  0.79777389  0.95342517  1.0
  Sc  Sc16  1  0.79371582  0.20222611  0.04657483  1.0
  Sc  Sc17  1  0.20628418  0.79777389  0.95342517  1.0
  Be  Be18  1  0.10088561  0.20177022  0.25000000  1.0
  Be  Be19  1  0.89911439  0.79822978  0.75000000  1.0
  Re  Re20  1  0.79235362  0.90405263  0.25000000  1.0
  Re  Re21  1  0.20764638  0.09594737  0.75000000  1.0
  Re  Re22  1  0.11170001  0.90405263  0.25000000  1.0
  Re  Re23  1  0.88829999  0.09594737  0.75000000  1.0
  Re  Re24  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re25  1  0.00000000  0.00000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.00000000  1.0
  O  O27  1  0.00000000  0.50000000  0.00000000  1.0
  O  O28  1  0.50000000  0.00000000  0.50000000  1.0
  O  O29  1  0.50000000  0.50000000  0.00000000  1.0
  O  O30  1  0.00000000  0.50000000  0.50000000  1.0
  O  O31  1  0.50000000  0.50000000  0.50000000  1.0

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