Sc2MnOs3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295673 · Space group: Ama2 (#40)

Materials Project API

Basic Information

Formula

Sc2MnOs3

MP-ID

mp-3295673

Elements

Sites

Density

12.0587

g/cm³

Volume

197.07

Å³

Cell a

5.1560

Cell b

5.1341

Cell c

8.5840

α Angle

90.00

β Angle

90.00

γ Angle

119.86

Space Group

Ama2

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
19.86	4.4716	17.9	(1,0,0)
19.94	4.4525	100.0	(1,-1,0)
20.70	4.2920	23.5	(0,0,2)
22.42	3.9658	1.2	(1,0,1)
22.50	3.9525	58.2	(1,-1,1)
28.83	3.0964	14.2	(1,0,2)
28.89	3.0901	19.0	(1,-1,2)
34.80	2.5780	3.4	(2,-1,0)
34.95	2.5670	9.5	(1,-2,0)
36.39	2.4690	6.1	(2,-1,1)
36.39	2.4690	6.1	(1,1,1)
37.31	2.4101	5.9	(1,0,3)
37.36	2.4071	41.6	(1,-1,3)
40.52	2.2263	1.8	(2,-2,0)
40.83	2.2100	98.0	(2,-1,2)
40.97	2.2031	24.0	(1,-2,2)
41.75	2.1636	39.8	(2,0,1)
41.92	2.1550	38.1	(2,-2,1)
41.92	2.1550	38.1	(0,2,1)
42.11	2.1460	45.2	(0,0,4)
45.76	1.9829	24.3	(2,0,2)
45.92	1.9762	52.4	(2,-2,2)
46.96	1.9347	6.6	(1,0,4)
47.00	1.9332	30.5	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.48910

eV/atom

Energy/atom

-33.22844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2284

eV/atom

Volume/atom

16.42

Å³

c/a Ratio

1.6649

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3839

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3935

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295673

Reference Citation

The crystal structure and related material properties of Sc2MnOs3 were obtained from the Materials Project database (MP-ID: mp-3295673, 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_Sc2MnOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15602224
_cell_length_b   5.13406233
_cell_length_c   8.58402273
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.85921458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnOs3
_chemical_formula_sum   'Sc4 Mn2 Os6'
_cell_volume   197.06603265
_cell_formula_units_Z   2
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  0.33225594  0.66396725  0.06290333  1.0
  Sc  Sc1  1  0.66774406  0.33171032  0.56290333  1.0
  Sc  Sc2  1  0.66774406  0.33171032  0.93709667  1.0
  Sc  Sc3  1  0.33225594  0.66396725  0.43709667  1.0
  Mn  Mn4  1  0.83123453  0.17335356  0.25000000  1.0
  Mn  Mn5  1  0.16876547  0.34211903  0.75000000  1.0
  Os  Os6  1  0.00000000  0.99179562  0.00000000  1.0
  Os  Os7  1  0.00000000  0.99179562  0.50000000  1.0
  Os  Os8  1  0.82610004  0.66167688  0.25000000  1.0
  Os  Os9  1  0.17389996  0.83557784  0.75000000  1.0
  Os  Os10  1  0.65388525  0.83310478  0.75000000  1.0
  Os  Os11  1  0.34611475  0.17921953  0.25000000  1.0

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