Sc8V7Re5Si16

高熵材料 HEA

MP-ID: mp-3295196 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sc8V7Re5Si16

MP-ID

mp-3295196

Elements

Sites

Density

6.5319

g/cm³

Volume

533.01

Å³

Cell a

6.4487

Cell b

6.6311

Cell c

12.4645

α Angle

90.06

β Angle

90.09

γ Angle

90.13

Space Group

Point Group

Crystal System

Triclinic

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
7.09	12.4645	18.3	(0,0,1)
13.35	6.6311	4.2	(0,1,0)
13.73	6.4487	4.4	(1,0,0)
14.21	6.2322	100.0	(0,0,2)
15.13	5.8570	6.1	(0,1,-1)
15.14	5.8515	9.9	(0,1,1)
15.46	5.7314	3.4	(1,0,-1)
15.48	5.7237	3.6	(1,0,1)
19.18	4.6282	12.2	(1,-1,0)
19.22	4.6180	31.4	(1,1,0)
19.54	4.5439	2.4	(0,1,-2)
19.56	4.5388	2.0	(0,1,2)
19.79	4.4851	2.4	(1,0,-2)
19.83	4.4778	2.0	(1,0,2)
20.47	4.3393	23.6	(1,-1,-1)
20.47	4.3382	13.3	(1,-1,1)
20.50	4.3331	15.2	(1,1,-1)
20.52	4.3276	35.5	(1,1,1)
21.39	4.1548	1.7	(0,0,3)
23.94	3.7164	2.7	(1,-1,-2)
23.95	3.7150	12.4	(1,-1,2)
23.96	3.7139	6.8	(1,1,-2)
24.01	3.7069	8.2	(1,1,2)
25.28	3.5226	1.1	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.75197

eV/atom

Energy/atom

-17.20331

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2033

eV/atom

Volume/atom

14.81

Å³

c/a Ratio

1.9329

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7377

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003260

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

1.2873

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7022

J/mol·K

Ω Parameter

0.5617

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.081%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2219

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9286

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295196

Reference Citation

The crystal structure and related material properties of Sc8V7Re5Si16 were obtained from the Materials Project database (MP-ID: mp-3295196, 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_Sc8V7Re5Si16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44869602
_cell_length_b   6.63113280
_cell_length_c   12.46448604
_cell_angle_alpha   90.06423108
_cell_angle_beta   90.09383417
_cell_angle_gamma   90.12628878
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8V7Re5Si16
_chemical_formula_sum   'Sc8 V7 Re5 Si16'
_cell_volume   533.00599617
_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  0.49518070  0.66770581  0.59183667  1.0
  Sc  Sc1  1  0.99101611  0.83308782  0.90966496  1.0
  Sc  Sc2  1  0.50612786  0.33046992  0.09145295  1.0
  Sc  Sc3  1  0.00499383  0.16893900  0.40655795  1.0
  Sc  Sc4  1  0.50598909  0.33145246  0.40767210  1.0
  Sc  Sc5  1  0.00438374  0.16807423  0.09188287  1.0
  Sc  Sc6  1  0.49325082  0.66832377  0.90850917  1.0
  Sc  Sc7  1  0.99489234  0.83136481  0.59196658  1.0
  V  V8  1  0.66852966  0.16530323  0.62457529  1.0
  V  V9  1  0.16749297  0.33488541  0.87342276  1.0
  V  V10  1  0.33013139  0.83502790  0.12431047  1.0
  V  V11  1  0.83033460  0.66394053  0.37712824  1.0
  V  V12  1  0.33079410  0.83688601  0.37667059  1.0
  V  V13  1  0.83160325  0.66459203  0.12445041  1.0
  V  V14  1  0.67123566  0.16111287  0.87674639  1.0
  Re  Re15  1  0.17442096  0.33893084  0.62101509  1.0
  Re  Re16  1  0.83011108  0.50559157  0.75075721  1.0
  Re  Re17  1  0.33420709  0.99543508  0.74967786  1.0
  Re  Re18  1  0.16852027  0.49826958  0.24958122  1.0
  Re  Re19  1  0.66552985  0.99900310  0.25019666  1.0
  Si  Si20  1  0.66716228  0.95744719  0.45735444  1.0
  Si  Si21  1  0.16469817  0.54213126  0.04296632  1.0
  Si  Si22  1  0.33397741  0.04328222  0.95658808  1.0
  Si  Si23  1  0.83509947  0.45910240  0.54359266  1.0
  Si  Si24  1  0.33732071  0.04092557  0.54346251  1.0
  Si  Si25  1  0.83386613  0.45686468  0.95612728  1.0
  Si  Si26  1  0.66537155  0.95521908  0.04269093  1.0
  Si  Si27  1  0.16300224  0.54609534  0.45440122  1.0
  Si  Si28  1  0.46730396  0.36900422  0.75259944  1.0
  Si  Si29  1  0.96569469  0.13062039  0.75017064  1.0
  Si  Si30  1  0.53554527  0.62955895  0.25007841  1.0
  Si  Si31  1  0.03443204  0.86881181  0.25023862  1.0
  Si  Si32  1  0.69765028  0.86469867  0.75053913  1.0
  Si  Si33  1  0.19570393  0.63773186  0.75223720  1.0
  Si  Si34  1  0.30211200  0.13460248  0.24940147  1.0
  Si  Si35  1  0.80231751  0.36550493  0.24947518  1.0

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