Sc4Fe3Os5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294854 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc4Fe3Os5

MP-ID

mp-3294854

Elements

Sites

Density

11.2793

g/cm³

Volume

191.17

Å³

Cell a

5.0836

Cell b

5.1010

Cell c

8.5224

α Angle

90.00

β Angle

90.00

γ Angle

120.11

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.38	8.5224	15.6	(0,0,1)
20.12	4.4125	88.2	(1,-1,0)
20.19	4.3974	71.6	(1,0,0)
20.85	4.2612	15.0	(0,0,2)
22.69	3.9185	14.9	(1,-1,1)
22.69	3.9185	14.9	(0,1,1)
22.76	3.9079	26.6	(1,0,1)
29.13	3.0652	25.5	(1,-1,2)
29.18	3.0601	31.3	(1,0,2)
31.49	2.8408	2.5	(0,0,3)
35.19	2.5505	6.7	(1,-2,0)
35.31	2.5418	6.6	(2,-1,0)
35.31	2.5418	6.6	(1,1,0)
36.78	2.4434	19.3	(1,-2,1)
36.90	2.4357	3.3	(2,-1,1)
37.66	2.3886	32.6	(1,-1,3)
37.70	2.3862	22.2	(1,0,3)
41.25	2.1884	50.1	(1,-2,2)
41.36	2.1829	100.0	(2,-1,2)
42.32	2.1359	81.7	(2,-2,1)
42.43	2.1306	51.6	(0,0,4)
42.46	2.1290	42.5	(2,0,1)
46.34	1.9592	31.9	(2,-2,2)
46.34	1.9592	31.9	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.39906

eV/atom

Energy/atom

-29.87908

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.8791

eV/atom

Volume/atom

15.93

Å³

c/a Ratio

1.6765

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.6802

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.040180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9588

J/mol·K

Ω Parameter

0.6226

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3615

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.035

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9808

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

Os-rich Multi-Component

Matrix Element

Os · 0.417

Related Tasks

Related computation task IDs (1)

aaahfmbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294854

Reference Citation

The crystal structure and related material properties of Sc4Fe3Os5 were obtained from the Materials Project database (MP-ID: mp-3294854, 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_Sc4Fe3Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08354599
_cell_length_b   5.10098582
_cell_length_c   8.52234798
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.11356110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Fe3Os5
_chemical_formula_sum   'Sc4 Fe3 Os5'
_cell_volume   191.16688293
_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  0.33249929  0.66625064  0.43588076  1.0
  Sc  Sc1  1  0.66102394  0.33051097  0.56190829  1.0
  Sc  Sc2  1  0.66102394  0.33051097  0.93809171  1.0
  Sc  Sc3  1  0.33249929  0.66625064  0.06411924  1.0
  Fe  Fe4  1  0.17463864  0.34350662  0.75000000  1.0
  Fe  Fe5  1  0.17463864  0.83113002  0.75000000  1.0
  Fe  Fe6  1  0.33911762  0.16955931  0.25000000  1.0
  Os  Os7  1  0.83543909  0.66008831  0.25000000  1.0
  Os  Os8  1  0.65861008  0.82930454  0.75000000  1.0
  Os  Os9  1  0.99753519  0.99876709  0.99485895  1.0
  Os  Os10  1  0.83543909  0.17535078  0.25000000  1.0
  Os  Os11  1  0.99753519  0.99876709  0.50514105  1.0

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