Sc2Re7Si4Tc

High-Entropy Materials HEA

MP-ID: mp-3296612 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc2Re7Si4Tc

MP-ID

mp-3296612

Elements

Sites

Density

12.2516

g/cm³

Volume

217.36

Å³

Cell a

7.0607

Cell b

7.4487

Cell c

4.1328

α Angle

90.00

β Angle

90.00

γ Angle

89.99

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
11.88	7.4487	4.2	(0,1,0)
12.54	7.0607	3.7	(1,0,0)
17.30	5.1248	71.7	(1,1,0)
17.31	5.1239	100.0	(1,-1,0)
21.50	4.1328	1.2	(0,0,1)
23.89	3.7244	3.9	(0,2,0)
24.63	3.6139	1.7	(0,1,1)
24.96	3.5668	9.7	(1,0,1)
25.23	3.5304	1.8	(2,0,0)
27.07	3.2939	1.6	(1,-2,0)
27.73	3.2171	49.8	(1,1,1)
27.73	3.2169	65.8	(1,-1,1)
27.97	3.1904	1.5	(2,1,0)
27.97	3.1900	2.4	(2,-1,0)
34.83	2.5761	16.2	(1,2,1)
34.83	2.5759	29.6	(1,-2,1)
35.55	2.5255	29.7	(2,1,1)
35.55	2.5252	20.0	(2,-1,1)
38.43	2.3424	34.3	(1,3,0)
38.43	2.3422	25.0	(1,-3,0)
40.18	2.2443	13.2	(3,1,0)
40.18	2.2441	12.2	(3,-1,0)
41.46	2.1778	100.0	(2,2,1)
41.47	2.1775	97.9	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.50349

eV/atom

Energy/atom

-32.69856

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6986

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

0.5853

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

1.3092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1890

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.664

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296612

Reference Citation

The crystal structure and related material properties of Sc2Re7Si4Tc were obtained from the Materials Project database (MP-ID: mp-3296612, 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_Sc2Re7Si4Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06071529
_cell_length_b   7.44871921
_cell_length_c   4.13284047
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.99001520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Re7Si4Tc
_chemical_formula_sum   'Sc2 Re7 Si4 Tc1'
_cell_volume   217.35965566
_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  0.50040183  0.50020206  0.00000000  1.0
  Sc  Sc1  1  0.00010493  0.00067222  0.50000000  1.0
  Re  Re2  1  0.58615837  0.15865586  0.50000000  1.0
  Re  Re3  1  0.41199213  0.84163074  0.50000000  1.0
  Re  Re4  1  0.08675876  0.34038695  0.00000000  1.0
  Re  Re5  1  0.91361350  0.65786344  0.00000000  1.0
  Re  Re6  1  0.15300205  0.60613456  0.50000000  1.0
  Re  Re7  1  0.84582375  0.39439523  0.50000000  1.0
  Re  Re8  1  0.34846839  0.10541626  0.00000000  1.0
  Si  Si9  1  0.71742847  0.69675625  0.50000000  1.0
  Si  Si10  1  0.28173722  0.30526536  0.50000000  1.0
  Si  Si11  1  0.21787076  0.80541652  0.00000000  1.0
  Si  Si12  1  0.78173991  0.19349400  0.00000000  1.0
  Tc  Tc13  1  0.65489793  0.89371154  0.00000000  1.0

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