Sc4ReTc3Os4

高熵材料 HEA

MP-ID: mp-3293576 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc4ReTc3Os4

MP-ID

mp-3293576

Elements

Sites

Density

11.7445

g/cm³

Volume

200.91

Å³

Cell a

5.2506

Cell b

5.1393

Cell c

8.6699

α Angle

90.00

β Angle

90.00

γ Angle

120.82

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
10.20	8.6699	11.3	(0,0,1)
19.66	4.5162	85.5	(1,-1,0)
19.69	4.5090	67.7	(1,0,0)
20.12	4.4134	66.7	(0,1,0)
20.49	4.3349	54.9	(0,0,2)
22.19	4.0053	39.0	(1,-1,1)
22.22	4.0003	30.5	(1,0,1)
22.61	3.9331	29.8	(0,1,1)
28.54	3.1274	35.1	(1,-1,2)
28.56	3.1250	19.3	(1,0,2)
28.87	3.0926	15.1	(0,1,2)
30.94	2.8900	1.2	(0,0,3)
34.15	2.6253	8.7	(2,-1,0)
34.93	2.5687	8.0	(1,-2,0)
34.99	2.5648	8.3	(1,1,0)
35.74	2.5126	1.4	(2,-1,1)
36.48	2.4629	1.5	(1,-2,1)
36.54	2.4594	12.8	(1,1,1)
36.93	2.4342	35.8	(1,-1,3)
36.94	2.4331	32.8	(1,0,3)
37.19	2.4177	31.6	(0,1,3)
39.92	2.2581	1.6	(2,-2,0)
39.99	2.2545	2.7	(2,0,0)
40.16	2.2456	89.8	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.42622

eV/atom

Energy/atom

-32.74618

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7462

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

1.6512

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

1.1073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3476

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.130

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293576

Reference Citation

The crystal structure and related material properties of Sc4ReTc3Os4 were obtained from the Materials Project database (MP-ID: mp-3293576, 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_Sc4ReTc3Os4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25057635
_cell_length_b   5.13930867
_cell_length_c   8.66985094
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.82298738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4ReTc3Os4
_chemical_formula_sum   'Sc4 Re1 Tc3 Os4'
_cell_volume   200.90571115
_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  0.33229205  0.66371635  0.43523492  1.0
  Sc  Sc1  1  0.66932445  0.33848107  0.56533625  1.0
  Sc  Sc2  1  0.66932445  0.33848107  0.93466375  1.0
  Sc  Sc3  1  0.33229205  0.66371635  0.06476508  1.0
  Re  Re4  1  0.16567333  0.33732098  0.75000000  1.0
  Tc  Tc5  1  0.17016293  0.82525736  0.75000000  1.0
  Tc  Tc6  1  0.34557068  0.17385696  0.25000000  1.0
  Tc  Tc7  1  0.82417359  0.65459483  0.25000000  1.0
  Os  Os8  1  0.64873382  0.82432828  0.75000000  1.0
  Os  Os9  1  0.00909273  0.00406556  0.00104372  1.0
  Os  Os10  1  0.82426717  0.17211763  0.25000000  1.0
  Os  Os11  1  0.00909273  0.00406556  0.49895628  1.0

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