Sc3(ReSi2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31027 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Sc3(ReSi2)2

MP-ID

mp-31027

Elements

Sites

Density

7.0316

g/cm³

Volume

585.30

Å³

Cell a

10.1563

Cell b

10.1563

Cell c

13.6931

α Angle

55.96

β Angle

55.96

γ Angle

30.59

Space Group

C2/c

Point Group

2/m

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
13.07	6.7752	100.0	(1,1,2)
15.89	5.5757	5.7	(0,0,2)
17.46	5.0790	31.5	(1,0,0)
17.80	4.9824	6.9	(1,0,1)
18.36	4.8323	37.9	(2,2,2)
20.51	4.3303	5.2	(1,0,-1)
21.52	4.1289	9.2	(2,1,1)
22.29	3.9891	47.1	(2,2,0)
22.35	3.9773	2.1	(2,1,2)
23.57	3.7746	28.6	(2,1,0)
24.21	3.6768	37.1	(1,1,-2)
25.80	3.4533	3.3	(2,1,3)
25.82	3.4508	26.0	(1,0,-2)
26.98	3.3046	13.7	(1,0,3)
27.07	3.2935	27.1	(1,1,4)
27.53	3.2396	3.9	(3,3,2)
27.90	3.1977	1.7	(2,1,-1)
29.29	3.0492	11.3	(3,2,3)
29.41	3.0365	14.5	(3,2,1)
30.11	2.9682	30.5	(3,3,4)
31.05	2.8799	6.8	(2,1,4)
32.37	2.7660	2.0	(1,0,-3)
32.43	2.7604	2.7	(3,2,4)
32.66	2.7417	3.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.69053

eV/atom

Energy/atom

-7.97885

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1003

eV/atom

Volume/atom

16.26

Å³

c/a Ratio

1.3482

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.5002

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2546

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacbrle aaaduosy aaaganyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31027

Reference Citation

The crystal structure and related material properties of Sc3(ReSi2)2 were obtained from the Materials Project database (MP-ID: mp-31027, 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_Sc3(ReSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15633872
_cell_length_b   10.15633872
_cell_length_c   13.69314321
_cell_angle_alpha   55.95864629
_cell_angle_beta   55.95864629
_cell_angle_gamma   30.58656014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3(ReSi2)2
_chemical_formula_sum   'Sc12 Re8 Si16'
_cell_volume   585.30417114
_cell_formula_units_Z   4
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  0.75164644  0.48108105  0.04658283  1.0
  Sc  Sc1  1  0.53219526  0.30307338  0.15910789  1.0
  Sc  Sc2  1  0.51891895  0.24835356  0.45341717  1.0
  Sc  Sc3  1  0.46780474  0.69692662  0.84089211  1.0
  Sc  Sc4  1  0.29284728  0.03659042  0.13830157  1.0
  Sc  Sc5  1  0.96340958  0.70715272  0.36169843  1.0
  Sc  Sc6  1  0.70715272  0.96340958  0.86169843  1.0
  Sc  Sc7  1  0.03659042  0.29284728  0.63830157  1.0
  Sc  Sc8  1  0.24835356  0.51891895  0.95341717  1.0
  Sc  Sc9  1  0.48108105  0.75164644  0.54658283  1.0
  Sc  Sc10  1  0.30307338  0.53219526  0.65910789  1.0
  Sc  Sc11  1  0.69692662  0.46780474  0.34089211  1.0
  Re  Re12  1  0.64410055  0.82712639  0.28303129  1.0
  Re  Re13  1  0.82712639  0.64410055  0.78303129  1.0
  Re  Re14  1  0.35589945  0.17287361  0.71696871  1.0
  Re  Re15  1  0.17287361  0.35589945  0.21696871  1.0
  Re  Re16  1  0.13772428  0.91270315  0.07644163  1.0
  Re  Re17  1  0.08729685  0.86227572  0.42355837  1.0
  Re  Re18  1  0.86227572  0.08729685  0.92355837  1.0
  Re  Re19  1  0.91270315  0.13772428  0.57644163  1.0
  Si  Si20  1  0.89131485  0.10868515  0.25000000  1.0
  Si  Si21  1  0.10868515  0.89131485  0.75000000  1.0
  Si  Si22  1  0.35744720  0.64255280  0.25000000  1.0
  Si  Si23  1  0.64255280  0.35744720  0.75000000  1.0
  Si  Si24  1  0.00333368  0.22843528  0.87479132  1.0
  Si  Si25  1  0.77156472  0.99666632  0.62520868  1.0
  Si  Si26  1  0.99666632  0.77156472  0.12520868  1.0
  Si  Si27  1  0.22843528  0.00333368  0.37479132  1.0
  Si  Si28  1  0.60258601  0.04921183  0.07280449  1.0
  Si  Si29  1  0.95078817  0.39741399  0.42719551  1.0
  Si  Si30  1  0.39741399  0.95078817  0.92719551  1.0
  Si  Si31  1  0.04921183  0.60258601  0.57280449  1.0
  Si  Si32  1  0.39063224  0.15265899  0.38999428  1.0
  Si  Si33  1  0.84734101  0.60936776  0.11000572  1.0
  Si  Si34  1  0.60936776  0.84734101  0.61000572  1.0
  Si  Si35  1  0.15265899  0.39063224  0.88999428  1.0

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