Sc4Tc3MoOs4

高熵材料 HEA

MP-ID: mp-3293726 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc4Tc3MoOs4

MP-ID

mp-3293726

Elements

Sites

Density

10.9266

g/cm³

Volume

202.23

Å³

Cell a

5.3173

Cell b

5.1372

Cell c

8.6519

α Angle

90.00

β Angle

90.00

γ Angle

121.17

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
10.22	8.6519	29.4	(0,0,1)
19.51	4.5499	72.6	(1,-1,0)
20.20	4.3957	57.4	(0,1,0)
20.53	4.3260	22.0	(0,0,2)
22.07	4.0270	17.1	(1,-1,1)
22.69	3.9190	36.8	(0,1,1)
28.47	3.1351	31.9	(1,-1,2)
28.96	3.0833	11.1	(0,1,2)
31.01	2.8840	3.9	(0,0,3)
33.71	2.6587	2.7	(2,-1,0)
34.96	2.5665	19.0	(1,-2,0)
35.32	2.5414	4.7	(2,-1,1)
36.90	2.4359	30.1	(1,-1,3)
37.29	2.4113	30.6	(0,1,3)
39.62	2.2749	4.0	(2,-2,0)
39.80	2.2651	76.5	(2,-1,2)
40.88	2.2073	89.3	(1,-2,2)
41.02	2.2002	100.0	(2,-2,1)
41.76	2.1630	57.2	(0,0,4)
42.43	2.1302	46.0	(0,2,1)
45.02	2.0135	71.2	(2,-2,2)
46.34	1.9595	36.0	(0,2,2)
46.45	1.9548	1.4	(2,-1,3)
46.49	1.9535	25.0	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.39793

eV/atom

Energy/atom

-30.52300

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5230

eV/atom

Volume/atom

16.85

Å³

c/a Ratio

1.6271

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

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

1.2094

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.687%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3598

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293726

Reference Citation

The crystal structure and related material properties of Sc4Tc3MoOs4 were obtained from the Materials Project database (MP-ID: mp-3293726, 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_Sc4Tc3MoOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31733908
_cell_length_b   5.13722536
_cell_length_c   8.65191905
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.16673109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Tc3MoOs4
_chemical_formula_sum   'Sc4 Tc3 Mo1 Os4'
_cell_volume   202.22700155
_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  0.33122324  0.66244748  0.43602909  1.0
  Sc  Sc1  1  0.67156850  0.34313701  0.56674580  1.0
  Sc  Sc2  1  0.67156850  0.34313701  0.93325420  1.0
  Sc  Sc3  1  0.33122324  0.66244748  0.06397091  1.0
  Tc  Tc4  1  0.34744886  0.17118940  0.25000000  1.0
  Tc  Tc5  1  0.82289828  0.64579657  0.25000000  1.0
  Tc  Tc6  1  0.82373954  0.17118940  0.25000000  1.0
  Mo  Mo7  1  0.16762731  0.33525262  0.75000000  1.0
  Os  Os8  1  0.17435753  0.82672391  0.75000000  1.0
  Os  Os9  1  0.65236538  0.82672391  0.75000000  1.0
  Os  Os10  1  0.00298981  0.00597961  0.00442184  1.0
  Os  Os11  1  0.00298981  0.00597961  0.49557816  1.0

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