Sc4VRe2Os5

高熵材料 HEA

MP-ID: mp-3293963 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc4VRe2Os5

MP-ID

mp-3293963

Elements

Sites

Density

12.9034

g/cm³

Volume

200.03

Å³

Cell a

5.3007

Cell b

5.1464

Cell c

8.6443

α Angle

90.00

β Angle

90.00

γ Angle

121.98

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
10.23	8.6443	17.0	(0,0,1)
19.44	4.5655	43.4	(1,-1,0)
19.74	4.4964	40.2	(1,0,0)
20.34	4.3655	69.7	(0,1,0)
20.55	4.3221	62.6	(0,0,2)
22.02	4.0370	14.5	(1,-1,1)
22.29	3.9890	14.5	(1,0,1)
22.82	3.8968	69.3	(0,1,1)
28.44	3.1387	16.8	(1,-1,2)
28.65	3.1160	17.7	(1,0,2)
29.07	3.0714	5.6	(0,1,2)
31.04	2.8814	2.6	(0,0,3)
34.92	2.5697	7.5	(1,-2,0)
35.43	2.5336	2.2	(2,-1,1)
35.44	2.5327	7.4	(1,1,0)
36.48	2.4632	3.4	(1,-2,1)
36.89	2.4367	19.3	(1,-1,3)
36.99	2.4305	2.8	(1,1,1)
37.06	2.4260	18.9	(1,0,3)
37.40	2.4048	44.3	(0,1,3)
39.48	2.2827	2.4	(2,-2,0)
39.91	2.2591	100.0	(2,-1,2)
40.11	2.2482	1.9	(2,0,0)
40.85	2.2088	49.4	(1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.47691

eV/atom

Energy/atom

-36.26282

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.2628

eV/atom

Volume/atom

16.67

Å³

c/a Ratio

1.6308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

0.6747

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3671

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.765

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293963

Reference Citation

The crystal structure and related material properties of Sc4VRe2Os5 were obtained from the Materials Project database (MP-ID: mp-3293963, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sc4VRe2Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30066143
_cell_length_b   5.14637979
_cell_length_c   8.64424981
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.97680381
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4VRe2Os5
_chemical_formula_sum   'Sc4 V1 Re2 Os5'
_cell_volume   200.02740866
_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  0.33247563  0.65966105  0.43486736  1.0
  Sc  Sc1  1  0.66759658  0.33809306  0.56521373  1.0
  Sc  Sc2  1  0.66759658  0.33809306  0.93478627  1.0
  Sc  Sc3  1  0.33247563  0.65966105  0.06513264  1.0
  V  V4  1  0.16630387  0.33752971  0.75000000  1.0
  Re  Re5  1  0.34342616  0.17422157  0.25000000  1.0
  Re  Re6  1  0.83125624  0.66739920  0.25000000  1.0
  Os  Os7  1  0.17292759  0.82192102  0.75000000  1.0
  Os  Os8  1  0.64893025  0.82385243  0.75000000  1.0
  Os  Os9  1  0.00656475  0.00175593  0.99545806  1.0
  Os  Os10  1  0.82387697  0.17605901  0.25000000  1.0
  Os  Os11  1  0.00656475  0.00175593  0.50454194  1.0

Get direct link